• Three things solid form informatics can tell you about your drug candidate

    Solid form informatics allows researchers to assess exciting therapeutic candidates. By analyzing intra- and intermolecular interactions, geometries, and crystal structure packing, researchers are better able to understand the challenges associated with a potential new active pharmaceutical ingredient (API)—like polymorphism and manufacturing risks—in order to ensure the best candidates progress to the next stage of the development process. In this blog, we’ll look at three key insights that the CCDC’s solid form informatics approach can tell you about your drug candidate.

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  • We're research scientists and experts in crystallography and materials science at CCDC and the University of Notre Dame: Ask us anything!

    The U.S. National Committee for Crystallography (USNC/Cr) of the National Academies of Sciences, Engineering, and Medicine is providing an online workshop series for students and researchers on the use, development, and maintenance of crystallographic and structural databases. CCDC is excited to present a two-day session at the event about the Cambridge Structural Database! To celebrate, we’re hosting a live AMA (ask me anything) via Twitter with the CCDC session host, Dr Jeff Lengyel, and departmental crystallographer at the University of Notre Dame, Dr Allen Oliver.

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  • Q&A with Mihaela D. Smilova: building scalable drug discovery processes with fragment-based drug design

    In this Q&A-style blog with Mihaela D. Smilova (postgraduate researcher at the Centre for Medicines Discovery at Oxford University), learn about some of the advantages of fragment-based drug design, which she recently used for a drug design methodology called “ensemble hotspot mapping.”

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  • CSD-Materials suite provides a cohesive analysis of solid form properties for early-phase drug discovery

    Cambridge Crystallographic Data Centre (CCDC), Cambridge, UK —15 March 2022 — The existence of various molecular arrangements that occur in the solid-state is called polymorphism. During early-phase drug discovery, researchers commonly look at hydrogen-bonding networks to identify potential metastable polymorphs. But what if a system doesn't have hydrogen bonding? Or what if the hydrogen-bonding networks are the same in two different solid forms?

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  • “Hotspot mapping” accelerates early-phase drug design

    CCDC, Exscientia, and Oxford University collaborate on an automated, quantitative method for informing the design of compound selectivity across protein families

     

    Cambridge Crystallographic Data Centre (CCDC), Cambridge, UK— 2 March 2022 —The amount of structural data on protein drug targets continues to grow. However, successfully mining this data to form testable hypotheses that drive drug discovery can prove challenging. Selectivity for the target protein is a crucial property in the development of new therapeutics. In a recent paper in the Journal of Chemical Information and Modeling, authors from the CCDC, Exscientia, and Oxford University show how an automated process leveraging “ensemble hotspot maps” can identify key structural differences that contribute to the selectivity of a compound for one protein over another.

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  • CCDC and Dassault Systèmes bring virtual screening to the cloud

  • Q&A with Dr Sharmarke Mohamed: crystal engineering of higher-order molecular ionic co-crystals

    In this Q&A-style blog with Dr Sharmarke Mohamed (Assistant Professor of Chemistry, Khalifa University), learn about a set of guiding principles to aid the crystallization of molecular ionic co-crystals and what such a toolkit might mean for drug discovery.

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  • CSD-Materials in Action: Molecular Complementarity component reduces required benchtop experiments by 24%

    Here we highlight a paper by authors at University of Limerick who used CCDC’s Molecular Complementarity component in Mercury to predict co-crystalization—finding a 24% reduction in the benchtop experiments required to identify the same co-crystals. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

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  • Small molecules make up over half of the 50 novel drugs approved by the FDA in 2021

    According to a recent article in Nature Reviews Drug Discovery, the Food and Drug Administration (FDA) in the US approved 50 novel therapeutics in 2021. 28 are small molecules (other than peptides and radiolabelled molecules). In this blog, we look at the newly approved therapeutics available in the Cambridge Structural Database (CSD).

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  • Q&A with Dr Eugenia Peresypkina and Dr Alexander Virovets: What are Cyclo-Pn ligand complexes and what could they mean for supramolecular chemistry?

    Cyclo-Pn ligands are carbon-free analogues to aromatic organic ligands. They have lone electron pairs, which are reactive towards Lewis acidic transition metals to give various coordination. According to a recent review article co-authored by researchers at the University of Regensburg, these are a few reasons cyclo-Pn ligand complexes are so important to the field of organometallic chemistry. In this Q&A blog, we talk to two of the co-authors on that paper, Dr Peresypkina and Dr Virovets, about the team’s work, trends they found, and potential applications for the compounds.

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