Studies published in Crystal Growth & Design highlight the suite's ability to visualize and quantify chemical and topological information from crystallographic data. This approach can reduce trial-and-error methods, providing data-driven guidance for formulators and particle engineers.
A search of the Cambridge Structural Database found nearly 1,800 conglomerate crystal structures with spontaneous enriched chirality, augmenting synthetic building blocks for medicinal chemists. This discovery introduces a new pool of chiral molecules outside of natural sources, potentially leading to more effective treatments.
The CSD-Materials suite provides a comprehensive analysis of solid form properties, helping researchers explore intra- and intermolecular interactions. The suite's components, including Hydrogen Bond Propensity, Full Interaction Maps, and Aromatics Analyser, aid in identifying potential co-former or solvent interactions for new APIs.
Researchers from CCDC, Exscientia, and Oxford University have developed an automated method for informing the design of compound selectivity across protein families. The 'Hotspot API' uses ensemble hotspot maps to quantify the propensity for compounds to exploit interactions in preferred binding sites.
Functionalized metal-organic frameworks (MOFs) show improved hydrogen interaction, increasing storage capabilities by 15-80%. The study uses machine learning to predict binding energy and reduce computationally heavy calculations.
Researchers at GlaxoSmithKline and CCDC combined proprietary and published datasets to train machine learning models for predicting stable polymorphs in new drug candidates. The approach leverages the large volume and variety of data in the Cambridge Structural Database, resulting in more confident predictions and improved model accuracy.
MicroED can solve high-resolution crystal structures from sub-micron-sized crystals, aiding small-molecule drugs and transient polymorphs determination. This approach helps guide synthesis strategies and inform production decisions.
The CSD MOF Collection offers 10,636 metal-organic framework crystal structures for free access to academics, simplifying computational research. This collection is expected to advance fundamental research and support the growing industry interest in MOFs.
The journal CrystEngComm has published a special issue to mark the Cambridge Structural Database's (CSD) milestone, featuring 33 papers showcasing diverse research enabled by the database. The CSD, curated by the CCDC, offers insights into solid-state and crystalline materials, from bond nature to MOF discovery.