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Anita de Waard
VP Research Collaborations at Elsevier
Anita de Waard
VP Research Collaborations at Elsevier
Anita de Waard has a background in experimental physics. She joined Elsevier as a publisher in physics and neurology in 1988, and currently works as a VP for research collaborations, with a focus on establishing collaborations between Elsevier and academic groups in information and computer science. From January 2006 onwards, she has been working on this topic as a part-time researcher at the University of Utrecht, funded by a Casimir project grant by the Netherlands Organisation for Scientific Research. She is a co-founder of Force11, a multi-stakeholder organisation to invent the future of scholarly communications, and since 2020 has helped lead a series of conferences on Scholarly Document Processing.
Specialities: Science publishing innovation, semantic structuring; annotation standards; new forms of publishing; prejudice and presumption in scientific knowledge creation; discourse analysis of scientific text.
Garry O'Connor
Head of Science
Garry O'Connor
Head of Science
Garry O’Connor joined the CCDC in 2024 with 25 years’ experience working in the Pharmaceutical Industry leading teams and functions delivering Pharmaceutical Sciences based solutions and outcomes of increasing complexity at all phases of development from Phase 1 to Phase 3 including commercial launch technology transfer and regulatory processes.
Garry has experience in leading a wide range of scientific disciplines, especially within Active Pharmaceutical Ingredient development, including latterly in Materials Science. He is keen to create an environment and culture where the CCDC’s scientists can thrive and strive to inspire and advance structural science to build a better world.
Garry holds a D.Phil in Organic Chemistry from the University of Oxford and gained his industrial experience in Zeneca, Macclesfield, and Pfizer, Sandwich, Kent.
Michelle Christie
Head of HR
Michelle Christie
Head of HR
Michelle brings over 25 years’ experience in Human Resources to the CCDC team. She has worked in the Space Industry looking after staff working at the European ESA sites, and for large manufacturing businesses across the UK. She has supported managers and staff in creating positive, effective teams, and steered policies and procedures to meet business needs. At the CCDC Michelle uses this wealth of experience to recruit and retain our excellent team, and ensure a great working environment. She leads the people strategy, focusing on employee engagement, organizational development, Diversity, Equity, and Inclusion, and talent acquisition. She is instrumental in driving our organisation forward and ensuring that our people remain at the heart of our success.
Jennifer Martin
Fellow of the Australian Academy of Science
Jennifer Martin
Fellow of the Australian Academy of Science
Professor Jennifer Martin AC FAA is recognized internationally for her pioneering research in protein crystallography. Professor Martin was the University of Wollongong Deputy Vice-Chancellor (Research & Innovation) from 2019 to 2022. Prior to that, she enjoyed a 25-year research career at the University of Queensland, and at Griffith University as Director of the Griffith Institute for Drug Discovery. In 2018, she was awarded the highest civilian honour in Australia, Companion in the General Division of the Order of Australia, “for eminent service to science, and to scientific research, particularly in the field of biochemistry and protein crystallography applied to drug-resistant bacteria, as a role model, and as an advocate for gender equality in science”.
Professor Martin was President of the Asian Crystallographic Association from 2016 to 2019. She was a member of the Executive Committee for the International Union of Crystallography (IUCr) and currently chairs the Advisory Committee to the Worldwide Protein Data Bank. She was elected Fellow of the Australian Academy of Science in 2017 and was a member of the Science in Australia Gender Equity (SAGE) Steering Committee, which established the Athena SWAN pilot to address gender equity in science, technology, engineering, maths, and medicine across Australia.
Ye Li
Director, Science & Agriculture Libraries at Cornell University
Ye Li
Director, Science & Agriculture Libraries at Cornell University
Ye Li (https://orcid.org/0000-0001-8361-6916) is the Director, Science & Agriculture Libraries at Cornell University Library. Ye earned her Ph.D. in Chemistry and M.A. in Library and Information Science from the University of Iowa in 2009. In the same year, she started her career as a chemistry librarian at the University of Michigan. She then led scholarly communications initiatives at the Colorado School of Mines (Mines) from 2016 to 2018. Ye is the Chair-elect 2022 and Chair 2023 of the Division of Chemical Information, American Chemical Society (ACS-CINF). She also served as the Program Committee Chair 2020-2021 of ACS-CINF and the Chair 2015 of the Chemistry Division, Special Library Association (SLA-DCHE). Ye has also been active in the community of Force11 Scholarly Communications Institute, where she served as a member in the Program Committee and the Executive Committee as well as the Chair of the Archive Committee.
Through research, teaching, and partnership with researchers and students, Ye has established her expertise in chemical information literacy, data management and sharing, as well as open and reproducible research and publishing. She is currently exploring librarians’ roles in fostering computational access and use of data and texts, cultivating good data practices among chemists and materials scientists, as well as enabling FAIR data sharing. She has presented numerous times at conferences like ACS Meetings and co-organized 10+ symposia covering topics such as Educating Chemists on Data Science and Cheminformatics Skills, Cultivating good data practices among chemists, Open Access landscape and future directions, Chemical information literacy, FAIR Chemistry Data, and Wikipedia Contribution in Chemistry etc. Ye has also been an active Carpentries instructor and she initiated local learning communities for basic programming skills and reproducible research workflows at MIT and Mines. Ye is passionate about improving the infrastructure and cultivating good practices for research data and information with the goal to accelerate discovery while sustaining equity, diversity and inclusivity in science and engineering.
- Daniel A. Gorelick, Ye Li. Reducing Open Access Publication Costs for Biomedical Researchers, MIT Science Policy Review, 2021, DOI:10.38105/spr.4nu1qfjf3t
- Ye Li. Open Access. In ACS Guide to Scholarly Communications, Banik, G. M.; Baysinger, G.; Kamat, P.; Pienta, N., Eds. American Chemical Society: 2020, DOI: 10.1021/acsguide.10501
- Sunghwan Kim, Ehren C Bucholtz, Kristin Briney, Andrew P. Cornell, Jordi Cuadros, Kristen D.Fulfer,Tanya Gupta, Evan Hepler-Smith, Dean H. Johnston, Andrew S.I.D. Lang, Delmar Larsen, Ye Li, Leah R. McEwen, Layne A. Morsch, Jennifer L. Muzyka, Robert E. Belford. Cheminformatics OLCC: An Intercollegiate Online Collaborative Chemistry Course. Journal of Chemical Education, 2020, 98(2): 416-425. DOI:10.1021/acs.jchemed.0c01035
- Ye Li, Charity Lovitt, Anne McNeil, Kristen Shuyler. Improving Information Literacy through Wikipedia Editing in the Chemistry Classroom: Lessons Learned. In Integrating Information Literacy into the Chemistry Curriculum, American Chemical Society: 2016; Vol. 1232, pp 247-264. DOI:10.1021/bk-2016-1232.ch013
- Charity Lovitt, Kristen Shuyler, Ye Li (Eds.). Integrating Library and Information Literacy into the Chemistry Curriculum: American Chemical Society: 2016. Vol. 1232. DOI:10.1021/bk-2016-1232
- Ginger Shultz, Ye Li. Student Development of Information Literacy Skills During Problem-based Organic Chemistry Laboratory Experiments. Journal of Chemical Education 2016, 93 (3), 413-422. highlighted as Editor’s Choice, DOI:10.1021/acs.jchemed.5b00523
Nigel Pitchford
Partner and the Head of Healthcare Ventures, Downing
Nigel Pitchford
Partner and the Head of Healthcare Ventures, Downing
Nigel joined Downing as a Partner in 2022 and is the Head of Healthcare Ventures. He has more than 20 years of healthcare venture experience including Partner roles at 3i, DFJ Esprit (now Molten Ventures) and latterly Touchstone Innovations where he was also the Chief Investment Officer and a group board director. His direct investment experience spans the UK, Europe and the US.
Most recently, Nigel was CEO of ieso Digital Health – a company dedicated to transforming mental health with AI-enabled digital therapies. Having successfully raised $53m for ieso in 2021 Nigel decided to return to the world of venture capital and bring his hands-on experience to bear around companies operating at the intersection of healthcare and technology.
Ola Engkvist
Head of Molecular AI in Discovery Sciences, AstraZeneca R&D
Ola Engkvist
Head of Molecular AI in Discovery Sciences, AstraZeneca R&D
Dr Ola Engkvist is head of Molecular AI in Discovery Sciences, AstraZeneca R&D. He did his PhD in computational chemistry at Lund University followed by a postdoc at Cambridge University. After working for two biotech companies he joined AstraZeneca in 2004. He currently leads the Molecular AI department, where the focus is to develop novel methods for ML/AI in drug design, productionalize the methods and apply the methods to AstraZeneca’s small molecules drug discovery portfolio.
Ola’s main research interests are deep learning based molecular de novo design, synthetic route prediction, and large scale molecular property predictions. He has published over 100 peer-reviewed scientific publications. He is an adjunct professor in machine learning and AI for drug design at Chalmers University of Technology.
Chen, Hongming, et al. “The rise of deep learning in drug discovery.” Drug discovery today 23.6 (2018): 1241-1250.
Olivecrona, Marcus, et al. “Molecular de-novo design through deep reinforcement learning.” Journal of cheminformatics 9.1 (2017): 1-14.
March-Vila, Eric, et al. “On the integration of in silico drug design methods for drug repurposing.” Frontiers in pharmacology 8 (2017): 298.
Tetko, Igor V., et al. “BIGCHEM: challenges and opportunities for big data analysis in chemistry.” Molecular informatics 35.11-12 (2016): 615-621.
Alessia Bacchi
Professor of Inorganic Chemistry. University of Parma, Italy
Alessia Bacchi
Professor of Inorganic Chemistry. University of Parma, Italy
Alessia Bacchi received her PhD in Chemical Sciences at the University of Parma in 1991 with a thesis on the correlation between molecular conformation and crystal packing for cage coordination compounds. She then moved to EMBL in Hamburg for a post-doctoral research on validation of high resolution protein structures in the laboratory of Prof. Keith Wilson. She returned in 1996 as a post-doctoral research fellow at the University of Parma, where she became Associate Professor in 2001. At the University of Parma she teaches General Chemistry and Structural Chemistry. In 2000 she was awarded the Italian Crystallographic Association prize for her studies on the correlations between molecular structure and crystal packing as a model for the analysis of complex systems. She has served as chair or member in scientific boards and committees of the International Union of Crystallography, the European Crystallographic Association, the Italian Crystallographic Association, the Italian Chemical Society. She was the Chair of the Commission of Structural Chemistry of the International Union of Crystallography in the years 2001-2011; she was member of the Executive Committee of the European Crystallographic Association in the years 2009-2012, then becoming Vice-President; since 2016 she is the President of the European Crystallographic Association.
Alessia Bacchi’s research activity is documented by more than 150 publications on international scientific journals, 5 book chapters, and presentation of more than 150 communications to national and international scientific meetings, including more than 70 oral communications presented personally, among which more than 40 have been on invitation. In addition to scientific publications, she co-authored a textbook of General Chemistry and curated the book of the exhibition CRISTALLI! Her present main research interests are focused on crystal engineering of polymorphs, solvates, co-crystals, and of responsive hybrid organic/inorganic materials. Within this broad theme, she developed crystalline molecular materials capable to reversibly capture and release volatile solvents in a solid/gas exchange, and proposed structural models to map the process of molecular recognition between the crystalline receptor and the volatile substrate. Recently she has focused on the design and control of crystal forms of molecular compounds, and on the stabilization inside crystalline structures (MOF and cocrystals) of liquid and volatile compounds related to human health, environment and nutrition. She is also involved in the transfer of technology regarding the characterization of crystal forms of drugs for applied researches on formulation of drugs and for support in legal issues concerning patents and intellectual property. Along with scientific production, Alessia Bacchi is actively committed to activities of outreach and divulgation towards schools and the general public, having been involved in the organization of several events and public lectures. She was the national coordinator for the activities of the International Year of Crystallography in 2014, and in the same year, she curated the exhibition CRISTALLI! in Parma, scoring 12500 visitors in 7 weeks. In 2015 she established the Museum of Crystallography at the University of Parma, of which she is currently the Director.
CAPUCCI Davide, BALESTRI Davide, MAZZEO Paolo Pio, PELAGATTI Paolo, RUBINI Katia, BACCHI Alessia (2017). Liquid Nicotine Tamed in Solid Forms by Cocrystallization. CRYSTAL GROWTH & DESIGN, vol. 17, p. 4958-4964
BACCHI,Alessia, PELAGATTI Paolo (2016). Fabricating organometallic wheel-and-axle compounds for the creation of dynamically porous crystalline materials. CRYSTENGCOMM, vol. 18, p. 6114-6123
BACCHI Alessia, PELAGATTI Paolo (2016). Organometallic chemistry meets crystal engineering to give responsive crystalline materials. CHEMICAL COMMUNICATIONS, vol. 52, p. 1327-1337
BACCHI Alessia, CAPUCCI Davide, GIANNETTO Marco, MATTAROZZI Monica, PELAGATTI Paolo, RODRIGUEZ-HORNEDO Nair, RUBINI Katia, SALA Andrea (2016). Turning Liquid Propofol into Solid (without Freezing It): Thermodynamic Characterization of Pharmaceutical Cocrystals Built with a Liquid Drug. CRYSTAL GROWTH & DESIGN, vol. 16, p. 6547-6555
MICHELI Fabrizio, BACCHI Alessia, BRAGGIO Simone, CASTELLETTI Laura, CAVALLINI Palmina, CAVANNI Paolo, CREMONESI Susanna, DAL CIN Michele, FERIANI Aldo, GEHANNE Sylvie, KAJBAF Mahmud, MARCHIO’ Luciano, NOLA Selena, OLIOSI Beatrice, PELLACANI Annalisa, PERDONÀ Elisabetta, SAVA Anna, SEMERARO Teresa, TARSI Luca, TOMELLERI Silvia, WONG Andrea, VISENTINI Filippo, ZONZINI Laura, HEIDBREDER Christian (2016). 1,2,4-Triazolyl 5-Azaspiro[2.4]heptanes: Lead Identification and Early Lead Optimization of a New Series of Potent and Selective Dopamine D3 Receptor Antagonists. JOURNAL OF MEDICINAL CHEMISTRY, vol. 59, p. 8549-8576
BACCHI Alessia, BOURNE Susan, CANTONI Giulia, CAVALLONE Silvia A. M., MAZZA Simona, MEHLANA Gift, PELAGATTI Paolo, RIGHI Lara (2015). Reversible Guest Removal and Selective Guest Exchange with a Covalent Dinuclear Wheel-and-Axle Metallorganic Host Constituted by Half-Sandwich Ru(II) Wheels Connected by a Linear Diphosphine Axle. CRYSTAL GROWTH & DESIGN, p. 1876-1888
Susan Bourne
Chair, Professor of Physical Chemistry at the University of Cape Town
Susan Bourne
Chair, Professor of Physical Chemistry at the University of Cape Town
Susan Bourne is Professor of Physical Chemistry at the University of Cape Town. After her PhD, under the supervision of Luigi Nassimbeni at the University of Cape Town, she carried out post-doctoral research with Bill Watson in Texas, USA. She joined the Chemistry Department at the University of Cape Town where she is now Professor of Physical Chemistry and Director of the Centre for Supramolecular Chemistry Research. She has served as Head of Department, Deputy Dean, and most recently as interim Dean of the Faculty of Science at the University of Cape Town.
Susan Bourne’s research interests include the application of physicochemical methods to inclusion compounds and crystal engineering of metal-organic materials, all with the aim of correlating solid state structure with physical properties and reactivity. This has resulted in over 150 publications and a number of invitations for presentations at international conferences. She has supervised more than 20 postgraduate students.
Apart from research, Susan Bourne is active in a range of scientific endeavours. She is an advisor to the Cape Town Science Centre, which runs educational outreach in local schools. She has held several offices on national committees for science in South Africa, and served as national representative to the European Crystallographic Association and International Union of Crystallography. She is currently Chair of the Structural Chemistry Commission of the International Union of Crystallography, and has been appointed as a Fellow of the Royal Society of Chemistry, a Fellow of the University of Cape Town, and a Fellow of the African Academy of Sciences.
- Cocrystal and salt forms of an imidazopyridazine antimalarial drug lead. T.J. Noonan, K. Chibale, P.M. Cheuka, S.A Bourne, M.R. Caira. J. Pharm. Sci., 2019, 108, 2349-2357. DOI: 10.1016/j.xphs.2019.02.006
- Solvatochromism and selective sorption of volatile organic solvents in pyridylbenzoate metal-organic frameworks. C.A. Ndamyabera, S.C. Zacharias, C.L. Oliver, S.A. Bourne. Chemistry, 2019, 1, 111-125. DOI: 10.3390/chemistry1010009
- Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases. C. Bonneau, M. O’Keeffe, D. M. Proserpio, V. A. Blatov, S. R. Batten, S. A. Bourne, M. Soo Lah, J-G. Eon, S. T. Hyde, S. B. Wiggin, L. Öhrström. Cryst. Growth Des. 2018, 18, 3411-3418. DOI: 10.1021/acs.cgd.8b00126
- Vapour sorption and solvatochromism in a metal-organic framework of an asymmetric pyridylcarboxylate. C. N. Dzesse T., E. Nfor, S. A. Bourne, Cryst. Growth Des. 2018, 18, 416-423. DOI: 10.1021/acs.cgd.7b01417
- Fe(III) protoporphyrin IX encapsulated in a zinc metal-organic framework shows dramatically enhanced peroxidatic activity. N.A. Dare, L. Brammer, S. A. Bourne, T. J. Egan. Inorg. Chem. 2018, 57, 1171-1183. DOI: 10.1021/acs.inorgchem.7b02612
- Supramolecular metallogels constructed from carboxylate gelators. S.C. Zacharias, G. Ramon, S.A. Bourne. Soft Matter, 2018, 14, 4505-4519. DOI: 10.1039/C8SM00753E
- Unravelling chromism in Metal-Organic Frameworks. G. Mehlana, S. A Bourne. CrystEngComm, 2017, 19, 4238-4259. DOI: 10.1039/c7ce00710h
- A 4-fold interpenetrated diamondoid metal-organic framework with large channels exhibiting solvent sorption properties and high iodine capture. G. Mehlana, G. Ramon, S.A. Bourne. Microporous and Mesoporous Materials, 2016, 231, 21-30. DOI: 10.1016/j.micromeso.2016.05.016
Jonathan Goodman
Professor of Chemistry at the University of Cambridge
Jonathan Goodman
Professor of Chemistry at the University of Cambridge
Jonathan Goodman is Professor of Chemistry at the University of Cambridge. After his PhD with Professor Ian Paterson FRS at Cambridge, he did post-doctoral research with Professor Clark Still at Columbia University, before returning to the chemistry department at Cambridge, where he is now Professor of Chemistry, Academic Dean of Clare College and Deputy Director of the Centre for Molecular Informatics. His research includes both experimental and computational organic chemistry. Chemical data from both sources are combined to lean more about chemistry, using machine learning and other methods of chemical informatics. This combination of calculation and experiment has led to many insights into the detailed mechanisms of stereoselective processes in chemical synthesis. He has also developed the DP4 method for the quantification of confidence in the interpretation of NMR spectra, explored Molecular Initiating Events in chemical toxicology and, with IUPAC and the InChI Trust, created the Reaction InChI (RInChI) a canonical identifier for chemical reactions.
BINOPtimal: A Web Tool for Optimal Chiral Phosphoric Acid Catalyst Selection
J. P. Reid, K. Ermanis and J. M. Goodman
Chem. Commun. 2019, 55, 1778-1781.
DOI: 10.1039/C8CC09344J
Using 2D Structural Alerts to Define Chemical Categories for Molecular Initiating Events
T. E. H. Allen, J. M. Goodman, S. Gutsell and P. J. Russell
Tox. Sci. 2018, 165, 213-223.
DOI: 10.1093/toxsci/kfy144
International chemical identifier for reactions (RInChI)
G. Grethe, G. Blanke, H. Kraut and J. M. Goodman
J. Cheminformatics 2018, 10, 22.
DOI: 10.1186/s13321-018-0277-8
A synthesis-enabled stereochemical assignment of the C1-C28 region of hemicalide
B. Y. Han, N. Y. S. Lam, C. I. MacGregor, J. M. Goodman and I. Paterson
Chem. Commun. 2018, 54, 3247 – 3250.
DOI: 10.1039/C8CC00933C
A History of the Molecular Initiating Event
T. E. H. Allen, J. M. Goodman, S. Gutsell and P. J. Russell
Chem. Res. Toxicol. 2016, 29, 2060-2070.
DOI: 10.1021/acs.chemrestox.6b00341
A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines
J. P. Reid, L. Simon and J. M. Goodman
Acc. Chem. Res. 2016, 49, 1029-1041.
DOI: 10.1021/acs.accounts.6b00052
The Most Reactive Amide As a Transition-State Mimic For cis-trans Interconversion
I. V. Komarov, S. Yanik, A. Y. Ishchenko, J. E. Davies, J. M. Goodman and A. J. Kirby
J. Am. Chem. Soc. 2015, 137, 926-930.
DOI: 10.1021/ja511460a
Suzanna Ward
Head of Database and Community
Suzanna Ward
Head of Database and Community
Suzanna has an MChem degree from the University of Southampton. During her Masters degree Suzanna got her first taste of crystallography through a project with Professor Mike Hursthouse and a placement at the pharmaceutical company Rhône-Poulenc.
Suzanna then joined the CCDC in 2006 as a Scientific Editor, validating crystal structures in the CSD. Since then she has been involved with work to ensure data is released faster through WebCSD, changing the way data is curated into the database and the development of a new internal system, CSD-Xpedite, used in the creation of the database. These changes have transformed the way the team curate data into the CSD and have ensured the CCDC can keep up with increasing output of the crystallographic community.
In 2013 Suzanna took on the role of Cambridge Structural Database Group manager and is now responsible for the team that creates the CSD and manages all the transactions that go on behind the scenes with depositors, authors, publishers, referees, and requests for data.
Google Scholar ID: Suzanna Ward
Jonathan Betts
Head of Commercial
Jonathan Betts
Head of Commercial
Jonathan has over 20 years of experience in software sales and technology commercialisation in life sciences, healthcare, and research markets. He has worked in sales leadership and customer success roles building teams with a relentless focus on delivering value to customers. Prior to joining CCDC he co-founded and built a SaaS business with a global customer community, taking it through multiple funding rounds to profitability and a successful trade exit. His qualifications include a PhD in gene structure and regulation and an MBA in strategic management.
James Ellis
Head of Operations
James Ellis
Head of Operations
James is an exceptional leader in scaling and transforming operations in commercial and not-for-profit scientific organisations. With deep technical expertise in molecular biology, his experience includes leading high throughput customer-centric product and service operations such as DNA sequencing, molecular diagnostics, and compound screening. Scaling these operations has required the delivery of digital business transformation programmes spanning ERP systems, Quality Management Systems, and LIMS.
James understands that for scientific organisations to be effective in the data-age, clarity through process and information control are critical differentiators of value. At CCDC he works to ensure our data and processes are clean and well characterised, so that AI analytics can drive new insights for our organisation and end users. The fidelity of these insights will rest on the world leading data standard quality pioneered at CCDC and being developed for our new AI models.
By continuously improving operational excellence at CCDC e.g. higher levels of automation, James and his team are delivering solutions with improved quality and scale to support end users derive key scientific insights.
Bing-Bing Waterman
Head of Finance
Bing-Bing Waterman
Head of Finance
Bing-Bing Waterman has a degree in Biology from FuDan University, Shanghai, China, and an MSc in Embryology. Bing-Bing joined the CCDC in 1995, working in product licensing and distribution. She has accumulated extensive knowledge about the Centre over the years and is now responsible for the management of the financial and administration affairs of the CCDC.
Spatial and Temporal Visualization of Polymorphic Transformations in Pharmaceutical Tablets
Iain Oswald, Julia Gasol-Cardona, Martin R. Ward, Olof Gutowski, Jakub Drnec, Christian Jandl, Danny Stam, Andrew G.P. Maloney, Daniel Markl, Stephen W.T. Price
DOI
10.1002/anie.202412976
The seventh blind test of crystal structure prediction: structure ranking methods
Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J. O. Beran, Rajni M. Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Ctirad Červinka, Eric J. Chan, Chao Chang, Sarah M. Clarke, Simon J. Coles, Cameron J. Cook, Richard I. Cooper, Tom Darden, Graeme M. Day, Wenda Deng, Hanno Dietrich, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W. Lubach, Jan Ludík, Alexander A. Maryewski, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O’Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Sean Parkin, Antonio Parunov, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Petr Touš, Mark E. Tuckerman, Pablo A. Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman Zubatyuk, Jason C. Cole
DOI
10.1107/S2052520624008679
The seventh blind test of crystal structure prediction: structure generation methods
Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Rajni M. Bhardwaj, Imanuel Bier, Joanna A. Bis, A. Daniel Boese, David H. Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Eric J. Chan, Chao Chang, Bingqing Cheng, Sarah M. Clarke, Simon J. Coles, Richard I. Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M. Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef W. M. Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N. Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W. Lubach, Noa Marom, Alexander A. Maryewski, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O’Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C. Pantelides, Sean Parkin, Chris J. Pickard, Luca Pilia, Tatyana Pivina, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Matteo Salvalaglio, Leticia Sanders de Almada, Kiran Sasikumar, Sivakumar Sekharan, Cheng Shang, Kenneth Shankland, Kotaro Shinohara, Baimei Shi, Xuekun Shi, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Benjamin I. Tan, Lu Tan, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Mark E. Tuckerman, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Yizu Zhang, Tian Zhou, Yunfei Zhou, Roman Zubatyuk, Jason C. Cole
DOI
10.1107/S2052520624007492
An Integrated Approach Combining Experimental, Informatics and Energetic Methods for Solid Form Derisking of PF-06282999
Ghazala Sadiq, Shubham Sharma, Joanna S. Stevens, Pablo Martinez-Bulit, Lily M. Hunnisett, Christopher Cameron, Brian Samas, Emma Hawking, Nicholas Francia, Jeff Lengyel, Elna Pidcock, Sadia Rahman, Matthew Nisbet, Kevin Back, Cheryl Doherty, Patricia Basford, Timothy G. Cooper, Garry O’Connor, Rajni M. Bhardwaj
DOI
10.1016/j.xphs.2024.10.013
RODIN: Raw Diffraction Data for Teaching, Training, and Demonstration
Paul G. Waddell, Michael R. Probert, Natalie T. Johnson
DOI
10.1021/acs.jchemed.4c00797
Free tools for crystallographic symmetry handling and visualization
Gemma de la Flor, Mois I. Aroyo, Ilaria Gimondi, Suzanna C. Ward, Koichi Momma, Robert M. Hanson, Leopoldo Suescun
DOI
10.1107/S1600576724007659
Making the InChI FAIR and sustainable while moving to Inorganics
Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Khan, Frank Lange, Felix Bänsch, Clare A. Tovee, Ulrich Schatzschneider, Richard M Hartshorn, Sonja Herres-Pawlis
DOI
10.1039/D4FD00145A
What has scripting ever done for us? The CSD Python application programming interface (API)
Richard A. Sykes, Natalie T. Johnson, Christopher J. Kingsbury, Jürgen Harter, Andrew G. P. Maloney, Isaac J. Sugden, Suzanna C. Ward, Ian J. Bruno, Stewart A. Adcock, Peter A. Wood, Patrick McCabe, Alexandru A. Moldovan, Francis Atkinson, Ilenia Giangreco, Jason C. Cole
DOI
10.1107/S1600576724005934
Digital Standards: A Path to Sustainable and Interoperable Chemical Data Exchange
Fatima Mustafa, Dana Vanderwall, Leah McEwen, Ray Boucher, Richard Hartshorn, Ian Bruno, Greta Heydenrych, Gerd Blanke
DOI
10.1515/ci-2024-0325
Polymer-Assisted Polymorph Transition in Melt-Processed Molecular Semiconductor Crystals
Pallavi Sundaram, Rochelle B. Spencer, Akash Tiwari, St. John Whittaker, Trinanjana Mandal, Yongfan Yang, Emma K. Holland, Christopher J. Kingsbury, Mia Klopfenstein, John E. Anthony, Bart Kahr, Sehee Jeong, Alexander G. Shtukenberg, Stephanie S. Lee
DOI
10.1021/acs.chemmater.4c00418
Predicting particle quality attributes of organic crystalline materials using Particle Informatics
Emilia Prandini, Eleonora Calì, Andrew G.P. Maloney, Emmanuele Parisi, Elena Simone
DOI
10.1016/j.powtec.2024.119927
Chemistry Digital Standards: Tools for an increasingly digital research culture
Fatima Mustafa, Leah McEwen, Ian Bruno
DOI
10.1515/ci-2024-0105
Single and mixed dithiocarbamato metal(III) complexes (Co, Rh, and Ir): Crystal and molecular structure description and interplay
Ibukun Oluwaseun Shotonwa, Adebayo Ponle Oduwole, Oluwapelumi Martin Agosu, Abosede Funke Yusuf, Simeon Okechukwu Eze
DOI
10.5155/eurjchem.15.3.291-301.2544
Crystal engineering and sorption studies on CN- and dipyridyl-bridged 2D coordination polymers
Valoise Brenda Nguepmeni Eloundou, Patrice Kenfack Tsobnang, Theophile Kamgaing, Chiranjib Gogoi, Nieves Lopez-Salas, Susan A. Bourne
DOI
10.1039/D4CE00459K
Geometric Analysis and DFT Study of 2,2′-Dipyridylamine-Stabilized First-Row Transition-Metal Complexes
Samuel Tetteh
DOI
10.1021/acs.cgd.3c01186
5-chloro-3-(2-(2,4-dinitrophenyl) hydrazono)indolin-2-one: synthesis, characterization, biochemical and computational screening against SARS-CoV-2
Felicite Majoumo-Mbe, Neba Abongwa Sangbong, Alain Tadjong Tcho, Cyril T. Namba-Nzanguim, Conrad V. Simoben, Donatus B. Eni, Mustafa Alhaji Isa, Adi Narayana Reddy Poli, Joel Cassel, Joseph M. Salvino, Luis J. Montaner, Ian Tietjen, Fidele Ntie-Kang
DOI
10.1007/s11696-023-03274-5
A new eco-friendly and highly emitting Mn-based hybrid perovskite toward high-performance green down-converted LEDs
Asmae Ben Abdelhadi, Mario Gutiérrez, Boiko Cohen, Luis Lezama, Mohammed Lachkar, Abderrazzak Douhal
DOI
10.1039/d3tc03821a
Syntheses, crystal structures and Hirshfeld surface analysis of 2-(benzylsulfanyl)-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole and 2-[(2-chloro-6-fluorobenzyl)sulfanyl]-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole
R.Y. Okmanov, A.A. Ziyaev, A.S. Abdukarimov, T.T. Toshmurodov, T.S. Kholikov
DOI
10.1107/S2056989023004164
Syntheses, crystal structures and Hirshfeld surface analyses of N-arylsulfonyl derivatives of cytisine
R.Y. Okmanov, M.I. Olimova, S.B. Karabaeva, F.A. Sapaev, K.B. Abdireymov
DOI
10.1107/S2056989023001950
Metal halide coordination compounds with quinazolin-4(3H)-one
K.K. Turgunov, U. Englert
DOI
10.1107/S2056989023004802
Synthesis, crystal structure and Hirshfeld surface analysis of isomeric 1-butyl-5/6-chloro-2-methyl-1H-benzo[d]imidazoles hydrochloride monohydrate
Bakhromjon Juraev, Zahro Oxunxo’jayeva, Akmaljon Tojiboev, Khayrulla Bobakulov, Kambarali Turgunov, Burkhon Elmuradov, Kosim Zokhidov
DOI
10.1016/j.molstruc.2023.135844
Molecular and crystal structure characteristics of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride and 2-phenyliminohexahydro-1,3-thiazepine
Mukhriddin Umirov, Alisher Eshimbetov, Jamshid Ashurov, Kambarali Turgunov, Khamid Khodjaniyazov
DOI
10.5155/eurjchem.14.1.9-15.2345
Alkaloids from Delphinium oreophilum. The New Diterpene Alkaloid 15-Epinaviculine B
H. Ahunova, Kh. M. Bobakulov, K. K. Turgunov, B. Tashkhodzhaev, N. I. Mukarramov, Sh. V. Abdullaev
DOI
10.1007/s10600-023-04211-4
Flavonoids from the Aerial Part of Perovskia angustifolia
Oydin K. Askarova, Adkham A. Ganiev, Khayrulla M. Bobakulov, Doniyor R. Siddikov, Erkin Kh. Botirov, O. Abdulalimov, Kambarali K. Turgunov, Bakhodir Tashkhodjaev
DOI
10.1007/s10600-023-04157-7
How to: Unlock crystal structure secrets with Mercury
A how-to video demonstrating the More Info feature Mercury, allowing retrieval of bibliographic, chemical, crystallographic, and geometric information, and more.
How to: use the Powder Pattern Simulator in Mercury
A how-to video demonstrating the Powder Diffraction Pattern Simulator in Mercury
How to: Overlay molecules in Mercury
Video tutorial demonstrating how to use the Molecule Overlay tool in Mercury
Anita de Waard
VP Research Collaborations at Elsevier
Anita de Waard
VP Research Collaborations at Elsevier
Anita de Waard has a background in experimental physics. She joined Elsevier as a publisher in physics and neurology in 1988, and currently works as a VP for research collaborations, with a focus on establishing collaborations between Elsevier and academic groups in information and computer science. From January 2006 onwards, she has been working on this topic as a part-time researcher at the University of Utrecht, funded by a Casimir project grant by the Netherlands Organisation for Scientific Research. She is a co-founder of Force11, a multi-stakeholder organisation to invent the future of scholarly communications, and since 2020 has helped lead a series of conferences on Scholarly Document Processing.
Specialities: Science publishing innovation, semantic structuring; annotation standards; new forms of publishing; prejudice and presumption in scientific knowledge creation; discourse analysis of scientific text.
Garry O'Connor
Head of Science
Garry O'Connor
Head of Science
Garry O’Connor joined the CCDC in 2024 with 25 years’ experience working in the Pharmaceutical Industry leading teams and functions delivering Pharmaceutical Sciences based solutions and outcomes of increasing complexity at all phases of development from Phase 1 to Phase 3 including commercial launch technology transfer and regulatory processes.
Garry has experience in leading a wide range of scientific disciplines, especially within Active Pharmaceutical Ingredient development, including latterly in Materials Science. He is keen to create an environment and culture where the CCDC’s scientists can thrive and strive to inspire and advance structural science to build a better world.
Garry holds a D.Phil in Organic Chemistry from the University of Oxford and gained his industrial experience in Zeneca, Macclesfield, and Pfizer, Sandwich, Kent.
Michelle Christie
Head of HR
Michelle Christie
Head of HR
Michelle brings over 25 years’ experience in Human Resources to the CCDC team. She has worked in the Space Industry looking after staff working at the European ESA sites, and for large manufacturing businesses across the UK. She has supported managers and staff in creating positive, effective teams, and steered policies and procedures to meet business needs. At the CCDC Michelle uses this wealth of experience to recruit and retain our excellent team, and ensure a great working environment. She leads the people strategy, focusing on employee engagement, organizational development, Diversity, Equity, and Inclusion, and talent acquisition. She is instrumental in driving our organisation forward and ensuring that our people remain at the heart of our success.
Jennifer Martin
Fellow of the Australian Academy of Science
Jennifer Martin
Fellow of the Australian Academy of Science
Professor Jennifer Martin AC FAA is recognized internationally for her pioneering research in protein crystallography. Professor Martin was the University of Wollongong Deputy Vice-Chancellor (Research & Innovation) from 2019 to 2022. Prior to that, she enjoyed a 25-year research career at the University of Queensland, and at Griffith University as Director of the Griffith Institute for Drug Discovery. In 2018, she was awarded the highest civilian honour in Australia, Companion in the General Division of the Order of Australia, “for eminent service to science, and to scientific research, particularly in the field of biochemistry and protein crystallography applied to drug-resistant bacteria, as a role model, and as an advocate for gender equality in science”.
Professor Martin was President of the Asian Crystallographic Association from 2016 to 2019. She was a member of the Executive Committee for the International Union of Crystallography (IUCr) and currently chairs the Advisory Committee to the Worldwide Protein Data Bank. She was elected Fellow of the Australian Academy of Science in 2017 and was a member of the Science in Australia Gender Equity (SAGE) Steering Committee, which established the Athena SWAN pilot to address gender equity in science, technology, engineering, maths, and medicine across Australia.
Ye Li
Director, Science & Agriculture Libraries at Cornell University
Ye Li
Director, Science & Agriculture Libraries at Cornell University
Ye Li (https://orcid.org/0000-0001-8361-6916) is the Director, Science & Agriculture Libraries at Cornell University Library. Ye earned her Ph.D. in Chemistry and M.A. in Library and Information Science from the University of Iowa in 2009. In the same year, she started her career as a chemistry librarian at the University of Michigan. She then led scholarly communications initiatives at the Colorado School of Mines (Mines) from 2016 to 2018. Ye is the Chair-elect 2022 and Chair 2023 of the Division of Chemical Information, American Chemical Society (ACS-CINF). She also served as the Program Committee Chair 2020-2021 of ACS-CINF and the Chair 2015 of the Chemistry Division, Special Library Association (SLA-DCHE). Ye has also been active in the community of Force11 Scholarly Communications Institute, where she served as a member in the Program Committee and the Executive Committee as well as the Chair of the Archive Committee.
Through research, teaching, and partnership with researchers and students, Ye has established her expertise in chemical information literacy, data management and sharing, as well as open and reproducible research and publishing. She is currently exploring librarians’ roles in fostering computational access and use of data and texts, cultivating good data practices among chemists and materials scientists, as well as enabling FAIR data sharing. She has presented numerous times at conferences like ACS Meetings and co-organized 10+ symposia covering topics such as Educating Chemists on Data Science and Cheminformatics Skills, Cultivating good data practices among chemists, Open Access landscape and future directions, Chemical information literacy, FAIR Chemistry Data, and Wikipedia Contribution in Chemistry etc. Ye has also been an active Carpentries instructor and she initiated local learning communities for basic programming skills and reproducible research workflows at MIT and Mines. Ye is passionate about improving the infrastructure and cultivating good practices for research data and information with the goal to accelerate discovery while sustaining equity, diversity and inclusivity in science and engineering.
- Daniel A. Gorelick, Ye Li. Reducing Open Access Publication Costs for Biomedical Researchers, MIT Science Policy Review, 2021, DOI:10.38105/spr.4nu1qfjf3t
- Ye Li. Open Access. In ACS Guide to Scholarly Communications, Banik, G. M.; Baysinger, G.; Kamat, P.; Pienta, N., Eds. American Chemical Society: 2020, DOI: 10.1021/acsguide.10501
- Sunghwan Kim, Ehren C Bucholtz, Kristin Briney, Andrew P. Cornell, Jordi Cuadros, Kristen D.Fulfer,Tanya Gupta, Evan Hepler-Smith, Dean H. Johnston, Andrew S.I.D. Lang, Delmar Larsen, Ye Li, Leah R. McEwen, Layne A. Morsch, Jennifer L. Muzyka, Robert E. Belford. Cheminformatics OLCC: An Intercollegiate Online Collaborative Chemistry Course. Journal of Chemical Education, 2020, 98(2): 416-425. DOI:10.1021/acs.jchemed.0c01035
- Ye Li, Charity Lovitt, Anne McNeil, Kristen Shuyler. Improving Information Literacy through Wikipedia Editing in the Chemistry Classroom: Lessons Learned. In Integrating Information Literacy into the Chemistry Curriculum, American Chemical Society: 2016; Vol. 1232, pp 247-264. DOI:10.1021/bk-2016-1232.ch013
- Charity Lovitt, Kristen Shuyler, Ye Li (Eds.). Integrating Library and Information Literacy into the Chemistry Curriculum: American Chemical Society: 2016. Vol. 1232. DOI:10.1021/bk-2016-1232
- Ginger Shultz, Ye Li. Student Development of Information Literacy Skills During Problem-based Organic Chemistry Laboratory Experiments. Journal of Chemical Education 2016, 93 (3), 413-422. highlighted as Editor’s Choice, DOI:10.1021/acs.jchemed.5b00523
Nigel Pitchford
Partner and the Head of Healthcare Ventures, Downing
Nigel Pitchford
Partner and the Head of Healthcare Ventures, Downing
Nigel joined Downing as a Partner in 2022 and is the Head of Healthcare Ventures. He has more than 20 years of healthcare venture experience including Partner roles at 3i, DFJ Esprit (now Molten Ventures) and latterly Touchstone Innovations where he was also the Chief Investment Officer and a group board director. His direct investment experience spans the UK, Europe and the US.
Most recently, Nigel was CEO of ieso Digital Health – a company dedicated to transforming mental health with AI-enabled digital therapies. Having successfully raised $53m for ieso in 2021 Nigel decided to return to the world of venture capital and bring his hands-on experience to bear around companies operating at the intersection of healthcare and technology.
Ola Engkvist
Head of Molecular AI in Discovery Sciences, AstraZeneca R&D
Ola Engkvist
Head of Molecular AI in Discovery Sciences, AstraZeneca R&D
Dr Ola Engkvist is head of Molecular AI in Discovery Sciences, AstraZeneca R&D. He did his PhD in computational chemistry at Lund University followed by a postdoc at Cambridge University. After working for two biotech companies he joined AstraZeneca in 2004. He currently leads the Molecular AI department, where the focus is to develop novel methods for ML/AI in drug design, productionalize the methods and apply the methods to AstraZeneca’s small molecules drug discovery portfolio.
Ola’s main research interests are deep learning based molecular de novo design, synthetic route prediction, and large scale molecular property predictions. He has published over 100 peer-reviewed scientific publications. He is an adjunct professor in machine learning and AI for drug design at Chalmers University of Technology.
Chen, Hongming, et al. “The rise of deep learning in drug discovery.” Drug discovery today 23.6 (2018): 1241-1250.
Olivecrona, Marcus, et al. “Molecular de-novo design through deep reinforcement learning.” Journal of cheminformatics 9.1 (2017): 1-14.
March-Vila, Eric, et al. “On the integration of in silico drug design methods for drug repurposing.” Frontiers in pharmacology 8 (2017): 298.
Tetko, Igor V., et al. “BIGCHEM: challenges and opportunities for big data analysis in chemistry.” Molecular informatics 35.11-12 (2016): 615-621.
Alessia Bacchi
Professor of Inorganic Chemistry. University of Parma, Italy
Alessia Bacchi
Professor of Inorganic Chemistry. University of Parma, Italy
Alessia Bacchi received her PhD in Chemical Sciences at the University of Parma in 1991 with a thesis on the correlation between molecular conformation and crystal packing for cage coordination compounds. She then moved to EMBL in Hamburg for a post-doctoral research on validation of high resolution protein structures in the laboratory of Prof. Keith Wilson. She returned in 1996 as a post-doctoral research fellow at the University of Parma, where she became Associate Professor in 2001. At the University of Parma she teaches General Chemistry and Structural Chemistry. In 2000 she was awarded the Italian Crystallographic Association prize for her studies on the correlations between molecular structure and crystal packing as a model for the analysis of complex systems. She has served as chair or member in scientific boards and committees of the International Union of Crystallography, the European Crystallographic Association, the Italian Crystallographic Association, the Italian Chemical Society. She was the Chair of the Commission of Structural Chemistry of the International Union of Crystallography in the years 2001-2011; she was member of the Executive Committee of the European Crystallographic Association in the years 2009-2012, then becoming Vice-President; since 2016 she is the President of the European Crystallographic Association.
Alessia Bacchi’s research activity is documented by more than 150 publications on international scientific journals, 5 book chapters, and presentation of more than 150 communications to national and international scientific meetings, including more than 70 oral communications presented personally, among which more than 40 have been on invitation. In addition to scientific publications, she co-authored a textbook of General Chemistry and curated the book of the exhibition CRISTALLI! Her present main research interests are focused on crystal engineering of polymorphs, solvates, co-crystals, and of responsive hybrid organic/inorganic materials. Within this broad theme, she developed crystalline molecular materials capable to reversibly capture and release volatile solvents in a solid/gas exchange, and proposed structural models to map the process of molecular recognition between the crystalline receptor and the volatile substrate. Recently she has focused on the design and control of crystal forms of molecular compounds, and on the stabilization inside crystalline structures (MOF and cocrystals) of liquid and volatile compounds related to human health, environment and nutrition. She is also involved in the transfer of technology regarding the characterization of crystal forms of drugs for applied researches on formulation of drugs and for support in legal issues concerning patents and intellectual property. Along with scientific production, Alessia Bacchi is actively committed to activities of outreach and divulgation towards schools and the general public, having been involved in the organization of several events and public lectures. She was the national coordinator for the activities of the International Year of Crystallography in 2014, and in the same year, she curated the exhibition CRISTALLI! in Parma, scoring 12500 visitors in 7 weeks. In 2015 she established the Museum of Crystallography at the University of Parma, of which she is currently the Director.
CAPUCCI Davide, BALESTRI Davide, MAZZEO Paolo Pio, PELAGATTI Paolo, RUBINI Katia, BACCHI Alessia (2017). Liquid Nicotine Tamed in Solid Forms by Cocrystallization. CRYSTAL GROWTH & DESIGN, vol. 17, p. 4958-4964
BACCHI,Alessia, PELAGATTI Paolo (2016). Fabricating organometallic wheel-and-axle compounds for the creation of dynamically porous crystalline materials. CRYSTENGCOMM, vol. 18, p. 6114-6123
BACCHI Alessia, PELAGATTI Paolo (2016). Organometallic chemistry meets crystal engineering to give responsive crystalline materials. CHEMICAL COMMUNICATIONS, vol. 52, p. 1327-1337
BACCHI Alessia, CAPUCCI Davide, GIANNETTO Marco, MATTAROZZI Monica, PELAGATTI Paolo, RODRIGUEZ-HORNEDO Nair, RUBINI Katia, SALA Andrea (2016). Turning Liquid Propofol into Solid (without Freezing It): Thermodynamic Characterization of Pharmaceutical Cocrystals Built with a Liquid Drug. CRYSTAL GROWTH & DESIGN, vol. 16, p. 6547-6555
MICHELI Fabrizio, BACCHI Alessia, BRAGGIO Simone, CASTELLETTI Laura, CAVALLINI Palmina, CAVANNI Paolo, CREMONESI Susanna, DAL CIN Michele, FERIANI Aldo, GEHANNE Sylvie, KAJBAF Mahmud, MARCHIO’ Luciano, NOLA Selena, OLIOSI Beatrice, PELLACANI Annalisa, PERDONÀ Elisabetta, SAVA Anna, SEMERARO Teresa, TARSI Luca, TOMELLERI Silvia, WONG Andrea, VISENTINI Filippo, ZONZINI Laura, HEIDBREDER Christian (2016). 1,2,4-Triazolyl 5-Azaspiro[2.4]heptanes: Lead Identification and Early Lead Optimization of a New Series of Potent and Selective Dopamine D3 Receptor Antagonists. JOURNAL OF MEDICINAL CHEMISTRY, vol. 59, p. 8549-8576
BACCHI Alessia, BOURNE Susan, CANTONI Giulia, CAVALLONE Silvia A. M., MAZZA Simona, MEHLANA Gift, PELAGATTI Paolo, RIGHI Lara (2015). Reversible Guest Removal and Selective Guest Exchange with a Covalent Dinuclear Wheel-and-Axle Metallorganic Host Constituted by Half-Sandwich Ru(II) Wheels Connected by a Linear Diphosphine Axle. CRYSTAL GROWTH & DESIGN, p. 1876-1888
Susan Bourne
Chair, Professor of Physical Chemistry at the University of Cape Town
Susan Bourne
Chair, Professor of Physical Chemistry at the University of Cape Town
Susan Bourne is Professor of Physical Chemistry at the University of Cape Town. After her PhD, under the supervision of Luigi Nassimbeni at the University of Cape Town, she carried out post-doctoral research with Bill Watson in Texas, USA. She joined the Chemistry Department at the University of Cape Town where she is now Professor of Physical Chemistry and Director of the Centre for Supramolecular Chemistry Research. She has served as Head of Department, Deputy Dean, and most recently as interim Dean of the Faculty of Science at the University of Cape Town.
Susan Bourne’s research interests include the application of physicochemical methods to inclusion compounds and crystal engineering of metal-organic materials, all with the aim of correlating solid state structure with physical properties and reactivity. This has resulted in over 150 publications and a number of invitations for presentations at international conferences. She has supervised more than 20 postgraduate students.
Apart from research, Susan Bourne is active in a range of scientific endeavours. She is an advisor to the Cape Town Science Centre, which runs educational outreach in local schools. She has held several offices on national committees for science in South Africa, and served as national representative to the European Crystallographic Association and International Union of Crystallography. She is currently Chair of the Structural Chemistry Commission of the International Union of Crystallography, and has been appointed as a Fellow of the Royal Society of Chemistry, a Fellow of the University of Cape Town, and a Fellow of the African Academy of Sciences.
- Cocrystal and salt forms of an imidazopyridazine antimalarial drug lead. T.J. Noonan, K. Chibale, P.M. Cheuka, S.A Bourne, M.R. Caira. J. Pharm. Sci., 2019, 108, 2349-2357. DOI: 10.1016/j.xphs.2019.02.006
- Solvatochromism and selective sorption of volatile organic solvents in pyridylbenzoate metal-organic frameworks. C.A. Ndamyabera, S.C. Zacharias, C.L. Oliver, S.A. Bourne. Chemistry, 2019, 1, 111-125. DOI: 10.3390/chemistry1010009
- Deconstruction of Crystalline Networks into Underlying Nets: Relevance for Terminology Guidelines and Crystallographic Databases. C. Bonneau, M. O’Keeffe, D. M. Proserpio, V. A. Blatov, S. R. Batten, S. A. Bourne, M. Soo Lah, J-G. Eon, S. T. Hyde, S. B. Wiggin, L. Öhrström. Cryst. Growth Des. 2018, 18, 3411-3418. DOI: 10.1021/acs.cgd.8b00126
- Vapour sorption and solvatochromism in a metal-organic framework of an asymmetric pyridylcarboxylate. C. N. Dzesse T., E. Nfor, S. A. Bourne, Cryst. Growth Des. 2018, 18, 416-423. DOI: 10.1021/acs.cgd.7b01417
- Fe(III) protoporphyrin IX encapsulated in a zinc metal-organic framework shows dramatically enhanced peroxidatic activity. N.A. Dare, L. Brammer, S. A. Bourne, T. J. Egan. Inorg. Chem. 2018, 57, 1171-1183. DOI: 10.1021/acs.inorgchem.7b02612
- Supramolecular metallogels constructed from carboxylate gelators. S.C. Zacharias, G. Ramon, S.A. Bourne. Soft Matter, 2018, 14, 4505-4519. DOI: 10.1039/C8SM00753E
- Unravelling chromism in Metal-Organic Frameworks. G. Mehlana, S. A Bourne. CrystEngComm, 2017, 19, 4238-4259. DOI: 10.1039/c7ce00710h
- A 4-fold interpenetrated diamondoid metal-organic framework with large channels exhibiting solvent sorption properties and high iodine capture. G. Mehlana, G. Ramon, S.A. Bourne. Microporous and Mesoporous Materials, 2016, 231, 21-30. DOI: 10.1016/j.micromeso.2016.05.016
Jonathan Goodman
Professor of Chemistry at the University of Cambridge
Jonathan Goodman
Professor of Chemistry at the University of Cambridge
Jonathan Goodman is Professor of Chemistry at the University of Cambridge. After his PhD with Professor Ian Paterson FRS at Cambridge, he did post-doctoral research with Professor Clark Still at Columbia University, before returning to the chemistry department at Cambridge, where he is now Professor of Chemistry, Academic Dean of Clare College and Deputy Director of the Centre for Molecular Informatics. His research includes both experimental and computational organic chemistry. Chemical data from both sources are combined to lean more about chemistry, using machine learning and other methods of chemical informatics. This combination of calculation and experiment has led to many insights into the detailed mechanisms of stereoselective processes in chemical synthesis. He has also developed the DP4 method for the quantification of confidence in the interpretation of NMR spectra, explored Molecular Initiating Events in chemical toxicology and, with IUPAC and the InChI Trust, created the Reaction InChI (RInChI) a canonical identifier for chemical reactions.
BINOPtimal: A Web Tool for Optimal Chiral Phosphoric Acid Catalyst Selection
J. P. Reid, K. Ermanis and J. M. Goodman
Chem. Commun. 2019, 55, 1778-1781.
DOI: 10.1039/C8CC09344J
Using 2D Structural Alerts to Define Chemical Categories for Molecular Initiating Events
T. E. H. Allen, J. M. Goodman, S. Gutsell and P. J. Russell
Tox. Sci. 2018, 165, 213-223.
DOI: 10.1093/toxsci/kfy144
International chemical identifier for reactions (RInChI)
G. Grethe, G. Blanke, H. Kraut and J. M. Goodman
J. Cheminformatics 2018, 10, 22.
DOI: 10.1186/s13321-018-0277-8
A synthesis-enabled stereochemical assignment of the C1-C28 region of hemicalide
B. Y. Han, N. Y. S. Lam, C. I. MacGregor, J. M. Goodman and I. Paterson
Chem. Commun. 2018, 54, 3247 – 3250.
DOI: 10.1039/C8CC00933C
A History of the Molecular Initiating Event
T. E. H. Allen, J. M. Goodman, S. Gutsell and P. J. Russell
Chem. Res. Toxicol. 2016, 29, 2060-2070.
DOI: 10.1021/acs.chemrestox.6b00341
A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines
J. P. Reid, L. Simon and J. M. Goodman
Acc. Chem. Res. 2016, 49, 1029-1041.
DOI: 10.1021/acs.accounts.6b00052
The Most Reactive Amide As a Transition-State Mimic For cis-trans Interconversion
I. V. Komarov, S. Yanik, A. Y. Ishchenko, J. E. Davies, J. M. Goodman and A. J. Kirby
J. Am. Chem. Soc. 2015, 137, 926-930.
DOI: 10.1021/ja511460a
Suzanna Ward
Head of Database and Community
Suzanna Ward
Head of Database and Community
Suzanna has an MChem degree from the University of Southampton. During her Masters degree Suzanna got her first taste of crystallography through a project with Professor Mike Hursthouse and a placement at the pharmaceutical company Rhône-Poulenc.
Suzanna then joined the CCDC in 2006 as a Scientific Editor, validating crystal structures in the CSD. Since then she has been involved with work to ensure data is released faster through WebCSD, changing the way data is curated into the database and the development of a new internal system, CSD-Xpedite, used in the creation of the database. These changes have transformed the way the team curate data into the CSD and have ensured the CCDC can keep up with increasing output of the crystallographic community.
In 2013 Suzanna took on the role of Cambridge Structural Database Group manager and is now responsible for the team that creates the CSD and manages all the transactions that go on behind the scenes with depositors, authors, publishers, referees, and requests for data.
Google Scholar ID: Suzanna Ward
Jonathan Betts
Head of Commercial
Jonathan Betts
Head of Commercial
Jonathan has over 20 years of experience in software sales and technology commercialisation in life sciences, healthcare, and research markets. He has worked in sales leadership and customer success roles building teams with a relentless focus on delivering value to customers. Prior to joining CCDC he co-founded and built a SaaS business with a global customer community, taking it through multiple funding rounds to profitability and a successful trade exit. His qualifications include a PhD in gene structure and regulation and an MBA in strategic management.
James Ellis
Head of Operations
James Ellis
Head of Operations
James is an exceptional leader in scaling and transforming operations in commercial and not-for-profit scientific organisations. With deep technical expertise in molecular biology, his experience includes leading high throughput customer-centric product and service operations such as DNA sequencing, molecular diagnostics, and compound screening. Scaling these operations has required the delivery of digital business transformation programmes spanning ERP systems, Quality Management Systems, and LIMS.
James understands that for scientific organisations to be effective in the data-age, clarity through process and information control are critical differentiators of value. At CCDC he works to ensure our data and processes are clean and well characterised, so that AI analytics can drive new insights for our organisation and end users. The fidelity of these insights will rest on the world leading data standard quality pioneered at CCDC and being developed for our new AI models.
By continuously improving operational excellence at CCDC e.g. higher levels of automation, James and his team are delivering solutions with improved quality and scale to support end users derive key scientific insights.
Bing-Bing Waterman
Head of Finance
Bing-Bing Waterman
Head of Finance
Bing-Bing Waterman has a degree in Biology from FuDan University, Shanghai, China, and an MSc in Embryology. Bing-Bing joined the CCDC in 1995, working in product licensing and distribution. She has accumulated extensive knowledge about the Centre over the years and is now responsible for the management of the financial and administration affairs of the CCDC.