Jurgen-Harter profile pic

Jürgen Harter

CEO

Executive Management
Jurgen-Harter profile pic

Jürgen Harter

CEO

Jürgen joined the CCDC in July 2018 as Chief Executive Officer, bringing with him two decades worth of experience within life sciences, information technology and business. His executive leadership expertise is extensive, paired with commercial acumen, a strong technical background and broad business skills, gained in organisations such as Horizon Discovery, Exco InTouch, PerkinElmer Informatics, CambridgeSoft, Abcam and Biowisdom. He holds a PhD in organic chemistry from the University of Cambridge (Prof. S.V. Ley) and carried out his postdoctoral research at the Unilever Centre for Molecular Informatics (Prof. R.C. Glen, and Prof. P. Murray-Rust).  He cares passionately about digital transformation, big data, knowledge management, automation, scientific and business intelligence. He has successfully delivered many complex solutions and projects (ERP / CRM / ELN / LIMS / mHealth platforms) spanning a range of business functions on an enterprise-wide level, and has worked with most of the Top 20 pharmaceutical companies. He has a wide global network in the biotech, pharma and chemical industry sectors. This is combined with many active links to information management and software development companies. Leading the CCDC, Jürgen is keen to drive excellence in people, science and data quality. He likes to push value engineering, continuously raise automation levels, utilise transformative and innovative technologies – all to the CCDC’s and its communities advantage and for the creation of further value and growth.

SAB Andy Cooper

Andy Cooper

Professor, Director of the Materials Innovation Factory at the University of Liverpool

Scientific Advisory Board
SAB Andy Cooper

Andy Cooper

Professor, Director of the Materials Innovation Factory at the University of Liverpool

Andy is a Nottingham graduate (1991), also obtaining his Ph.D there in 1994. After his Ph.D, he held a 1851 Fellowship and a Royal Society NATO Fellowship at the University of North Carolina at Chapel Hill, USA, and then a Ramsay Memorial Research Fellowship at the University of Cambridge. In 1999, he was appointed as a Royal Society University Research Fellowship in Liverpool.

In 2007, he was the founding Director of the Centre for Materials Discovery—the forerunner of the MIF—which cemented a long-term strategic collaboration between Unilever and the University of Liverpool. He was Head of Chemistry and then the first Head of the School of Physical Sciences in the period 2007-2012, during which time he served on the University Council.

In 2017, he co-founded a spin-out company, Porous Liquid Technologies, with collaborators at Queens University Belfast, based on an entirely new class of material, porous liquids, invented in the UK as part of an EPSRC-funded project (Nature2015527, 216).

Andy led the bid to establish the Materials Innovation Factory (MIF) via the UK Research Partnerships Infrastructure Fund and he is its first Academic Director. He is also the Director of the £10 M Leverhulme Centre for Functional Materials Design. His main research interests are organic materials, supramolecular chemistry, and materials for energy production and molecular separation. This is underpinned by a strong technical interest in high-throughput methods and robotics.  A unifying theme in his research is the close fusion of computational prediction and experiment to discover new materials with step-change properties (Nature2011474, 367; Nature2017543, 657). This has involved close collaboration with Graeme Day, Professor of Chemical Modelling at the University of Southampton.

Andy was elected to the Royal Society in 2015.  He has been awarded the Macro Group Young Researchers Award (2002), the RSC Award in Environmentally Friendly Polymers (2005), the McBain Medal (2007), the Corday-Morgan Prize (2009), the Macro Group Award (2010), a Royal Society Wolfson Research Merit Award, the Tilden Prize (2014), the American Chemical Society Doolittle Award (2014) and the Hughes Medal (2019).  He was also the 2015 MIT-Georgia Pacific Lecturer in Organic Chemistry. In both 2011 and 2014, Andy was named in a Thomson Reuters list as one of the Top 100 materials scientists of the last decade. He was also named in the more recent 2017 Clarivate Highly Cited list in the field of chemistry. He was awarded an ERC Advanced Investigators grant in 2012 (RobOT). In 2015, he was appointed as a Consultant Professor at Hauzhong University of Science & Technology, China. He was also appointed as an Honorary Professor at East China University of Science and Technology, Shanghai, in 2017.

SAB Georgia

Georgia McGaughey

Global Head of Modelling and Informatics at Vertex Pharmaceuticals

Scientific Advisory Board
SAB Georgia

Georgia McGaughey

Global Head of Modelling and Informatics at Vertex Pharmaceuticals

Scientific research Leader with a broad background in Pharmaceutical Computational Chemistry, including neuroscience, oncology, pain, infectious disease, misfolded proteins, vaccines, and cardiovascular research (impact has led to six compounds in clinical development and one PET-tracer (MK-8193) used to measure target engagement). One of the compounds in clinical development (MK-4035) is now a marketed drug: Belsomra.

Experienced in program strategy, development, and leveraging new technologies to accelerate the drug discovery process. Particular expertise in virtual screening, structure-guided drug design, and phenotypic approaches. Known as a skilled mentor, global leader, and an exceptionally collaborative member of drug discovery programs with impact on all lead optimization projects at Vertex. Diverse team leadership experience spans HTS, lead identification and optimization, and preclinical candidacy selection. Specific interest in combining computational chemistry methods with the most appropriate experimental technique(s) to impact drug discovery projects via testable hypotheses.

SAB Martin Stahl

Martin Stahl

Head of Lead Discovery, Therapeutic Modalities, at Roche pRED

Scientific Advisory Board
SAB Martin Stahl

Martin Stahl

Head of Lead Discovery, Therapeutic Modalities, at Roche pRED

Martin Stahl is a chemist by training and begun his career in the pharmaceutical industry as a computational chemist. He has been working at the Roche Innovation Center Basel for over two decades, holding a variety of leadership roles in molecular design, medicinal chemistry, portfolio management, immunology and in various technology areas. He is currently Head of Lead Discovery.

His research interests cover a broad range of topics, with a particular focus on rational planning and decision making in highly complex research environments. Martin has published widely on molecular design and has been a recipient of an ACS National Award for Computers in Chemistry and Pharmaceutical Sciences.

SAB Andrew Leach

Andrew Leach

Senior Lecturer at the University of Manchester

Scientific Advisory Board
SAB Andrew Leach

Andrew Leach

Senior Lecturer at the University of Manchester

Andrew Leach is a Senior Lecturer in pharmaceutical chemistry in the Division of Pharmacy and Optometry at the University of Manchester. Previously, he was at Liverpool John Moores University, in the School of Pharmacy and Biomolecular Sciences. In both roles, he has undertaken research to develop new computational methods to assist with the design of new and better medicines. He has investigated how to apply quantum mechanical calculations to predict protein-ligand binding affinity and the rate of racemisation.  He has also continued to develop matched molecular pair analysis as a technique to permit large databases of pharmaceutical data to inform compound design.

Before returning to the academic environment, Dr Leach worked as a computational chemist at AstraZeneca for 9 years.  During this time, he was involved in projects spanning oncology and diabetes, and obesity.  He was a co-inventor of capivasertib currently in Phase III clinical trials for breast and prostate cancer. He also contributed to the design of AZD4547, which progressed into Phase II clinical trials in a range of cancer types. During this time, he helped to develop and promote matched molecular pair analysis. Dr Leach is also a co-founder and director of Medchemica limited which makes this analysis available across the pharmaceutical industry.

Dr Leach undertook post-doctoral research investigating pericylic reactions and biological catalysis at the University of California, Los Angeles with Prof. K. N. Houk. He obtained his PhD developing new techniques for combinatorial chemistry from the University of Cambridge with Prof. S. V. Ley. Outside of work, Andrew is a keen brass band player, playing second horn with Sale Brass band.

SAB Aurora Cruz Cabeza

Aurora J. Cruz-Cabeza

Professor at the University of Durham

Scientific Advisory Board
SAB Aurora Cruz Cabeza

Aurora J. Cruz-Cabeza

Professor at the University of Durham

Dr. Aurora J. Cruz-Cabeza is a Professor at the University of Durham. After her PhD from the University of Cambridge (2008), she worked at Pfizer and then held several postdoctoral positions at CCDC, the University of Amsterdam and Hofmann-La Roche.

In 2016 she established her own research group in solid-state chemistry and crystallization at Manchester University. Aurora has authored over 50 research articles and has given over 60 research talks around the world. Some of her best well-known work lies in the area of polymorphism in molecular crystals.

She currently holds a Royal Society Industry Fellowship in AstraZeneca, she is a member of the Scientific Advisory Board at CCDC, Editorial Board Member of CrystEngComm, and a topic Editor for Crystal Growth and Design. Aurora is also a mother of a wonderful boy, she loves traveling, photography, music, and Spain.

SAB Neil Champness

Neil Champness

Professor of Chemical Nanoscience at the University of Nottingham

Scientific Advisory Board
SAB Neil Champness

Neil Champness

Professor of Chemical Nanoscience at the University of Nottingham

Neil Champness is the Professor of Chemical Nanoscience at the University of Nottingham, UK.

His research spans chemical nanoscience and molecular organization. In particular, he focusses on molecular design and synthetic methods, employing self-assembly to create framework materials on surfaces and in the solid-state and for the creation of interlocked structures in solution. His research achievements have been recognised by the award of a number of Royal Society of Chemistry prizes including the Corday-Morgan Medal and Prize (2006), Supramolecular Chemistry Award (2010), and Surfaces and Interfaces Award (2016).

He held a Royal Society Leverhulme Trust Senior Research Fellowship (2010) and a Royal Society Wolfson Merit Award (2011-2016). He is a Fellow of the Learned Society of Wales (FLSW), the European Academy of Sciences, and the Royal Society of Chemistry (FRSC). In 2011 he was identified as one of the top 100 most cited chemists of the previous decade worldwide.

SAB Mike Bodkin

Mike Bodkin

Senior Vice President Research Informatics at Evotec

Scientific Advisory Board
SAB Mike Bodkin

Mike Bodkin

Senior Vice President Research Informatics at Evotec

Mike did his PhD for Nobel laureate Sir James Black before taking up a fellowship in computational drug design with Philip Dean at Cambridge University. He moved to AstraZeneca as a computational chemist before joining Lilly in 2000.

After 14 years as head of the computational drug discovery group at Lilly, he moved to Evotec where he is currently SVP of research informatics. His research aims and ambitions are to continue to develop novel algorithms for drug discovery.

Trustees Ye Li

Ye Li

Librarian for Chemistry, Chemical Engineering, Materials Science and Engineering at MIT (Massachusetts Institute of Technology)

Trustees
Trustees Ye Li

Ye Li

Librarian for Chemistry, Chemical Engineering, Materials Science and Engineering at MIT (Massachusetts Institute of Technology)

Ye Li (https://orcid.org/0000-0001-8361-6916) is the Librarian for Chemistry, Chemical Engineering, Materials Science and Engineering at Massachusetts Institute of Technology (MIT) Libraries. 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 SkillsCultivating 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 Review2021DOI: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: 2020DOI: 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 Education2020, 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 201693 (3)413-422. highlighted as Editor’s ChoiceDOI:10.1021/acs.jchemed.5b00523
Trustees Nigel Pitchford

Nigel Pitchford

Partner and the Head of Healthcare Ventures, Downing

Trustees
Trustees Nigel Pitchford

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.

Trustees Ola Engkvist

Ola Engkvist

Head of Molecular AI in Discovery Sciences, AstraZeneca R&D

Trustees
Trustees Ola Engkvist

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 AstraZenecas 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.

Trustees Alessia Bacchi

Alessia Bacchi

Professor of Inorganic Chemistry. University of Parma, Italy

Trustees
Trustees Alessia Bacchi

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

Trustees John Overington

John Overington

VP Discovery Informatics at ExScientia

Trustees
Trustees John Overington

John Overington

VP Discovery Informatics at ExScientia

John studied Chemistry at the University of Bath, graduating in 1987. He then studied for a PhD at Birkbeck College, London in the Department of Crystallography. Whilst there he was involved in developing automated approaches to protein modeling, contributing to the development of COMPOSER and MODELLER; however, his major research was on sequence-structure relationships, exploring the constraints applied by the local physical environment of a residue in its allowed mutation patterns (JOY and HOMSTRAD). John then held a postdoctoral position at the Imperial Cancer Research Fund (now CRUK). Later joined Pfizer, originally as a computational chemist, progressing to a role where he led a multidisciplinary group combining rational drug design with structural biology. During this time, John became fascinated by the reasons for target/drug attrition and target validation, and the falling productivity of the entire pharmaceutical industry. In 2000 John moved to a start-up biotech company, Inpharmatica, where we developed a series of computational and data platforms to improve drug discovery, including the SAR database StARLite. In 2008 John was centrally involved in the transfer of this database to the EMBL-EBI, where the successor is now known as ChEMBL. More recently, the work has extended into patent informatics with the Open patent database SureChEMBL. More recently John joined a London-based technology company, Stratified Medical, where he continued his translational drug discovery informatics research and development activities and was involved in integrating artificial intelligence and machine learning approaches to drug target validation and drug optimization. John has since moved to ExScientia, which utilizes AI to discover and design novel pharmaceuticals.

 

 

John’s current research interests relate to information extraction from patents, literature, and the broader internet, and then the mining of these data to discover and develop new drugs. This includes a particular focus on gene-to-disease pathology linkage and prediction of the effects of modulating a potential therapeutic target. This multidisciplinary research includes chemo- and bioinformatics, computer science, and pharmacology. John supervises PhD students via a visiting position at UCL

 

 

ChEMBL: a large-scale bioactivity database for drug discovery

A Gaulton, LJ Bellis, AP Bento, J Chambers, M Davies, A Hersey, Y Light, …
Nucleic Acids Research 40, D1100-1107

The genome of the blood fluke Schistosoma mansoni

M Berriman, BJ Haas, PT LoVerde, RA Wilson, GP Dillon, GC Cerqueira, …
Nature 460 (7253), 352-358

Can we rationally design promiscuous drugs?

AL Hopkins, JS Mason, JP Overington
Current Opinion In Structural Biology 16 (1), 127-136

Probing the links between in vitro potency, ADMET and physicochemical parameters

MP Gleeson, A Hersey, D Montanari, J Overington
Nature Reviews Drug Discovery 10 (3), 197-208

The ChEMBL bioactivity database: an update

AP Bento, A Gaulton, A Hersey, LJ Bellis, J Chambers, M Davies, …
Nucleic acids research 42 (D1), D1083-D1090

Trustees David Martinsen

David Martinsen

Editorial board of Chemistry International, co-chair of IUPAC's subcommittee on Cheminformatics Data Standards

Trustees
Trustees David Martinsen

David Martinsen

Editorial board of Chemistry International, co-chair of IUPAC's subcommittee on Cheminformatics Data Standards

Dr. David Martinsen served at the American Chemical Society (ACS) for over 30 years, prior to retiring in 2016. He worked in various capacities in the Publications Division. Most recently, he was responsible for tracking new technologies and planning for their incorporation into the scholarly publishing environment, and had a specific focus on policies related to publication of research data associated with articles. Prior to joining ACS, David worked for a chemical software/database company, with responsibilities in database curation and in the development and maintenance of online search/retrieval systems for chemical data. He earned a PhD degree in physical chemistry from the University of Minnesota, has served as Chair of the Committee for Printed on Electronic Publications of the International Union of Pure and Applied Chemistry (IUPAC), Chair of the ACS CINF Division, and co-Chair of the NISO/NFAIS Supplemental Journal Materials Technical Working Group. He is currently on the Editorial Board of Chemistry International, co-Chair of IUPAC’s Subcommittee on Cheminformatics Data Standards, and a member of the Research Data Alliance Chemistry Research Data Interest Group.

Trustees Susan Bourne

Susan Bourne

Vice-Chair, Professor of Physical Chemistry at the University of Cape Town

Trustees
Trustees Susan Bourne

Susan Bourne

Vice-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
Trustees Jonathan Goodman

Jonathan Goodman

Chair, Professor of Chemistry at the University of Cambridge

Trustees
Trustees Jonathan Goodman

Jonathan Goodman

Chair, 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

Susan RE squared

Susan Reutzel-Edens

Head of Science

Executive Management
Susan RE squared

Susan Reutzel-Edens

Head of Science

Susan joined the CCDC in March 2021 as Head of Science, bringing with her nearly three decades of experience in the pharmaceutical industry. She has a BSc in chemistry from Winona State University and a PhD in chemistry from the University of Minnesota (Prof. M.C. Etter). Upon completing her PhD research on hydrogen bond directed cocrystallization, she joined Eli Lilly and Company. There, she founded the solid form design program and for two decades led a team of cross-functional scientists charged with finding commercially-viable crystalline forms for small-molecule drug products. She has contributed to the development of more than 150 compounds, is a named inventor on 12 US patents, and has published over 50 papers and book chapters on key aspects of solid form development.

 

 

Her research interests include crystal polymorphism, materials design, and engineering, crystal nucleation and growth, structure-property relationships, crystal structure prediction and the digital design of drug products. She was elected Fellow of the Royal Society of Chemistry in 2018 and in 2019 joined the inaugural Scientific Advisory Board of the CCDC. She is also an adjunct professor at Purdue University and currently serves on the CrystEngComm Editorial Board, the Editorial Advisory Boards of Journal of Pharmaceutical Sciences and Pharmaceutical Research, and as a topic editor for Crystal Growth and Design.

Google Scholar: Susan Reutzel-Edens

Orcid ID: https://orcid.org/0000-0003-0806-5565

Suzanna Ward Head of Data and Community at CCDC

Suzanna Ward

Head of Database and Community

Executive Management
Suzanna Ward Head of Data and Community at CCDC

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

http://orcid.org/0000-0002-6062-7492

Maggie-Brown profile picture

Maggie Brown

Head of Human Resources

Executive Management
Maggie-Brown profile picture

Maggie Brown

Head of Human Resources

Maggie joined the CCDC in July 2012 with over 25 years of management experience. Her earlier career with the Department for Work and Pensions (DWP) involved in a number of roles including external relations and contract management.   Having left DWP in 2005, Maggie went on to manage a small team for her own business before becoming a Services Improvement Manager in the NHS and then Practice Manager at a local GP Surgery.   As the CCDC’s Human Resources Manager Maggie provides the organisation with support in all aspects of human resources, employee relations and recruitment activities.  Her current principal goals are employee development planning and rolling out corporate HR related programmes.

Jonathan-Betts profile pic

Jonathan Betts

Head of Commercial

Executive Management
Jonathan-Betts profile pic

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

James Ellis

Head of Operations

Executive Management
James Ellis

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.

SAB Oliver Korb

Oliver Korb

Senior Scientist, Discovery Informatics at Roche

Scientific Advisory Board
SAB Oliver Korb

Oliver Korb

Senior Scientist, Discovery Informatics at Roche

Oliver studied computer science with a minor in chemistry at Darmstadt University of Technology followed by a PhD in computational chemistry at the University of Constance, Germany. During this time he focused on method development in the area of molecular docking, scoring functions and small molecule overlay generation. He continued his research in this area as a postdoc in the CCDC.

On completing his postdoc, he stayed at the CCDC as a scientific software engineer mainly contributing to GOLD development, the conformer generator and the CSD Crossminer. In 2016, Oliver joined the discovery informatics group at Roche where he is focused on improving workflows in small molecule research.

Bing-Bing Waterman

Head of Finance

Executive Management

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. ​

  • 2023

Discerning subtle high-pressure phase transitions in glyphosate

C. J. G. Wilson, P. A. Wood, S. Parsons

DOI

10.1039/D2CE01616H

  • 1969

Etudes cristallographiques en serie sesquiterpenique. II. Structures cristallines et moléculaires de trois dérivés transposés du cypérène.

H.Dreyfus, J.-C.Thierry, R.Weiss, O.Kennard, W.D.S.Motherwell, J.C.Coppola, D.G.Watson

DOI

10.1016/S0040-4039(01)88506-3

  • 1971

Bellendine, the first proteaceous alkaloid, a γ-pyronotropane: X-ray structure determination by direct methods.

W.D.S.Motherwell, N.W.Isaacs, O.Kennard, I.R.C.Bick, J.B.Bremner, J.Gillard

DOI

10.1039/c29710000133

  • 1967

The crystal and molecular structure of tomatidine hydrobromide and its relation to the steroidal bromosapogenins.

O.Kennard, L.Riva di Sanseverino, J.S.Rollett

DOI

10.1039/j39670000956

  • 1967

The molecular and crystal structure of 2α-bromoarborinone. The structure of the triterpene arborinol.

O.Kennard, L.Riva di Sanseverino, J.S.Rollett

DOI

10.1016/S0040-4020(01)83294-4

  • 1970

The crystal and molecular structure of 1,2,3,4-tetrachloro-5,6-diphenylcalicene.

O.Kennard, K.A.Kerr, D.G.Watson, J.K.Fawcett

DOI

10.1098/rspa.1970.0096

  • 1970

The crystal and molecular structure of eunicellin dibromide, C28H42O9Br2.

O.Kennard, D.G.Watson, L.Riva di Sanseverino

DOI

10.1107/S0567740870003540

  • 1970

The crystal and molecular structure of allcis-1,6-dichlorodeca-1,3,6,8-tetraene.

O.Kennard, D.G.Watson, J.K.Fawcett, K.A.Kerr

DOI

10.1016/S0040-4020(01)97853-6

  • 1970

Preparation, reactions, and structure of 5,10-epoxy-, 5,10-epithio-, 5,10-episeleno-, and 5,10-epitelluro-5,10-dihydroarsanthren.

D.W.Allen, J.C.Coppola, O.Kennard, F.G.Mann, W.D.S.Motherwell, D.G.Watson

DOI

10.1039/j39700000810

  • 1968

The structure and conformation of 5,10-dihydro-5,10-dimethylarsanthren

Olga Kennard, Frederick G. Mann, D. G. Watson, J. K. Fawcett, K. Ann Kerr

DOI

10.1039/c19680000269

  • 1970

X-ray analysis of the structure of (±)-1-acetyl-3-methylaspidospermidine 9-methiodide.

O.Kennard, K.A.Kerr, D.G.Watson, J.K.Fawcett, L.Riva di Sanseverino

DOI

10.1039/j19700001779

  • 1968

Crystal and molecular structure of bis-(1-m-tolylazo-2-naphtholato)-nickel (II).

N.W.Alcock, R.C.Spencer, R.H.Prince, O.Kennard

DOI

10.1039/j19680002383

  • 2023

The Cambridge structural database (CSD): important resources for teaching concepts in structural chemistry and intermolecular interactions

Samuel Tetteh

DOI

10.1515/psr-2022-0325

  • 2018

Synthesis, Mössbauer, cyclic voltammetry, magnetic properties and molecular structures of the low-spin iron(III) bis(pyrazine) complexes with the para-fluoro and para-chloro substituted meso-tetraphenylporphyrin

Selma Dhifaoui, Soumaya Nasri, Geoffrey Gontard, Ashta C. Ghosh, Yann Garcia, Cecilia Bonifàcio, Shabir Najmudin, Valérie Marvaud, Habib Nasri

DOI

10.1016/j.ica.2018.02.016

  • 2016

Crystal structure of 3-(2-hy­droxy­eth­yl)-2-methyl­sulfanyl-6-nitro-3H-benzimidazol-1-ium chloride monohydrate

A. Abou, S. Coulibali, R. Kakou-Yao, T.J. Zoueu, A.J. Tenon

DOI

10.1107/S2056989016013657

  • 2018

Solid and solution states studies of two Mn(II) complexes based on N-oxidized pyridine-2,5-dicarboxylic acid

Zahra Hosseini Hashemi, Masoud Mirzaei, Hossein Eshtiagh-Hosseini, Fereshteh Sadeghi, Mojtaba Shamsipur, Mehdi Ardalani, Alexander J. Blake

DOI

10.1080/00958972.2018.1539712

  • 2017

Synthesis and Structural Analysis of 3,6-Diarylthieno[3,2-b]thiophenes by Site-selective Pd-catalyzed C-H Functionalization

Nguyen Hien, Dao Thi Nuong, Nguyen Hung-Huy

DOI

10.2174/1570178614666170608084820

  • 2018

Two novel magnesium(II) meso-tetraphenylporphyrin-based coordination complexes: Syntheses, combined experimental and theoretical structures elucidation, spectroscopy, photophysical properties and antibacterial activity

Nesrine Amiri, Melek Hajji, Fadia Ben Taheur, Sylviane Chevreux, Thierry Roisnel, Gilles Lemercier, Habib Nasri

DOI

10.1016/j.jssc.2017.11.018

  • 2018

A new high-spin iron(III) bis(aqua) complex with the meso-tetra(para-chlorophenyl)porphyrin: X-ray crystallography, Hirshfeld surface analysis, magnetic, EPR and electrochemical properties

S. Dhifaoui, M. Hajji, S. Nasri, T. Guerfel, J. C. Daran, H. Nasri

DOI

10.1007/s11164-018-3555-1

  • 2019

Antimicrobial metabolites from a marine-derived Actinomycete Streptomyces sp. G278

Duc Tuan Cao, Van Hieu Tran, Van Nam Vu, Huong Doan Thi Mai, Thi Hong Minh Le, Thi Quyen Vu, Hung Huy Nguyen, Van Minh Chau, Van Cuong Pham

DOI

10.1080/14786419.2018.1468331

  • 2017

Iron(III) Metallacryptand and Metallacryptate Assemblies Derived from Aroylbis(N,N-diethylthioureas)

Chien Thang Pham, Hung Huy Nguyen, Adelheid Hagenbach, and Ulrich Abram

DOI

10.1021/acs.inorgchem.7b01909

  • 2018

Alkyl- and Acyl-Derivatives of Copsinine and Pseudocopsinine and Their Crystal Structures

Sh. M. Adizov, B. Tashkhodzhaev, Pratik P. Upadhyay, P. Kh. Yuldashev, M. M. Mirzaeva

DOI

10.1007/s10600-018-2278-2

  • 2018

The (oxo)[(2,3,7,8,12,13,17,18-octachloro-5,10,15,20-tetrakis(4-tolylporphyrinato)]vanadium(IV): Synthesis, UV–visible, Cyclic voltammetry and X-ray crystal structure

Chadlia Mchiri, Nesrine Amiri, Souhir Jabli, Thierry Roisnel, Habib Nasri

DOI

10.1016/j.molstruc.2017.10.032

  • 2018

Synthesis, molecular structure, photophysical properties and spectroscopic characterization of new 1D-magnesium(II) porphyrin-based coordination polymer

N. Amiri, M. Hajji, T. Roisnel, G. Simonneaux ,H. Nasri

DOI

10.1007/s11164-018-3442-9

Conquest User Guide (2022.3)

Infographic: Identifying Important Interactions at Protein Hotspots

This graphic explains what protein hotspots are, and how the 2016 J Med Chem study used molecular probes to identify favourable protein interactions by coputational methods.

Poster: Synchronized Searching: Diving into CIF Metadata to Identifity Facilities for Synchrotron Studies within the CSD

This 2019 poster explores the use of the CSD Python API to mine the Cambridge Structural Database and identify structures arising from synchrotron studies. The possibility of attributing these to particular facilities is also explored.

Poster: Elements in the CSD: Marking the International Year of the Periodic Table (IYPT)

This 2019 poster introduces the CCDC's joint project with the British Crystallography Association to mark the international year of the periodic table. Each element is highlighted through a crystal structure, with entries contributed from the crystallography community.

Poster: Informatics Approaches to Solid Form Stability

This 2018 poster describes the importance of solid form selection of the active pharmaceutical ingredient, and a workflow designed to "health-check" the stability and polymorphism risk. The workflow is applied to the antibiotic drug Trimethoprim, showing it has a high risk of polymorphism.

Poster: Informatics Approaches to Particle Properties

This 2018 poster describes the development of digital design tools to understand particle properties and their effects on several key stages of pharmaceutical manufacturing. This work began the CSD-Particle software, launched in 2022.

Poster: Flexible Searching of Small Molecule and Protein Structural Data with the CSD Python API Toolkit

This 2019 poster explores the use of the CSD Python API scripting interface to mine the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB) to extract data-driven insights and inform drug design.

Infographic: Evaluating Molecular Crystal Structures with Full Interaction Maps (FIMs)

This infographic describes the 2013 paper which presents full interaction maps - a method to visually identify preferred positions of possible interactions around a molecule, based on trends in the Cambridge Structural Database.

Poster: Electron Diffraction Data in the CSD

This poster describes the growing proportion of electron diffraction data in the Cambridge Structural Database. Prepared for the BCA Spring Meeting 2021

Poster: Hotspots API: A Toolkit for the Appication of Fragment Hotspot Mapping to Structure Based Drug Design

This 2019 poster presents the Hotspots API, a Python toolkit to detect small molecule binding hotspots and use the results to inform structure-based drug design.

Poster: The CSD in Numbers 2019

This 2019 poster explores the content of the Cambridge Structural Database, from the types of structures, the additional data, the scientific fields, people, geographies, and milestone structures so far.

Infographic: CSD Communications

This graphic quickly explains the benefits of depositing your crystal structure data directly into the CSD, without a related paper, as a CSD-Communication. Quick, secure, accessible, free storage of the data — while you get recognition with a citable DOI and share your data with the wider scientific community.