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Conquest User Guide (2022.3)
Last Modified: 01/12/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF
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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
Last Modified: 21/10/2022 PDF
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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.
Last Modified: 21/10/2022 PDF