Documentation & Resources

On this page you can find all our documents and resources including CSD software user manuals and tutorials.

These can be sorted by category, product or resource type.

Documentation

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.

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