Provides essential search, visualization and analysis features to deliver knowledge from the Cambridge Structural Database (CSD). Includes 2D/3D searching, extensive geometry analysis tools, intermolecular interaction analysis, high impact graphics and connectivity via the CSD Python API.

Carry out more advanced searches than WebCSD, including context and criteria matching, to quickly identify structures based on a wide range of properties.

Use the CSD System programmatically. This API (Application Programming Interface) enables you to create tailored scripts using the whole spectrum of CSD functionality.

See chemistry in 3D and generate high-definition, customized images, animations, and 3D models of molecules. Analyse chemical and physical properties with informatics-based insights drawn from empirical data in the Cambridge Structural Database (CSD).

Validate the geometry of experimental or predicted structures and predict the likely chemical conformations before a structure has been determined

Visualize proteins, DNA, and other macromolecules. Generate high-definition images or animations. Perform docking, generate conformers, overlay ligands, and more.

Provides interactive 3D scatterplots that show the probability of interactions between functional groups.

Protein-ligand docking software.

Pharmacophore-based data mining search of structural databases.

Generates interaction maps within protein binding sites or around small molecules, i.e. it predicts ‘hot-spots’ where a chosen interaction type is particularly favorable.

In-house database editing software. Can be searched independently of or in conjunction with the CSD. Available for Windows and Linux.

Access data from the Protein Data Bank, the Cambridge Structural Database, and in-house database(s). Perform advanced searching across protein-ligand binding sites and small molecule structures, including 2D and 3D search.

The Crystallographic Information File (CIF) is the internationally agreed standard file format for information exchange in crystallography. EnCIFer enables users to validate CIFs and ensure their files are format-compliant for deposition with journals and databases or for storage in laboratory archives.

A user-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures. DASH is now open source and available in GitHub here.

Provides an extremely flexible source of symmetry-related information- including molecular point group, space group, Z, Z’, and the symmetry of the occupied Wyckoff position for molecules in the CSD. Auxiliary tables provide further information such as the symmetry operators of each of the 230 space groups and the symmetry elements of each of the 38 point groups. Built using Microsoft Access (2007) and available as a free download.

Automated tool for checking unit cells against the CSD during data collection. CellCheckCSD can be downloaded free of charge once a simple registration step has been completed.

In 2022 Dassault Systèmes’ BIOVIA integrated CCDC’s trusted protein-ligand docking algorithm, GOLD, into their cloud-based 3DEXPERIENCE® platform.

KNIME is the leading data analytics, reporting and integration platform that is free to use and open source! It has a modular data pipelining approach that allows an easy drag-and-drop creation of visual workflows for data manipulation, machine learning and general computation, without the need for complex programming or scripting by the end user. The CSD KNIME Component Collection brings together the powerful workflow and integrations capabilities of KNIME with the accurate data and powerful software within the CCDC Portfolio.

Scaffold hopping is the replacement of part of a drug molecule with another, whilst retaining the features of the molecule most important for protein binding in their proper geometrical arrangement to interact with the receptor. This technique, particularly when carried out computationally on a protein-ligand crystal structure, is very popular with drug designers. It is used to develop molecules with more desirable physical properties, which escape existing patent coverage, or which may be easier to synthesize.

Build custom tools for analyzing CSD structural data without writing any code. Put simply, users can access CSD Python API (Application Programming Interface) functionality without the need to write Python scripts.

An index for ReCore searches in BioSolveIT’s drug discovery platform SeeSAR. This database of fragments is used for rescaffolding, employing approximately 50 million chemically diverse fragments and observed combinations from the CSD. ReCore is a third-party software from BioSolveIT which facilitates core replacement, fragment merging, scaffold hopping, and fragment growing.

The HighScore software offers X-ray diffraction data treatments, phase identifications, reporting and profile fits. The (semi-) automatic handling of many datasets by configurable batches and similarity analysis are distinguishing features. The combination of HighScore with the CSD database extends phase identifications, structure fits and applications to pharmaceutical, organic and metal-organic structures.

Spark is a bioisostere replacement tool. It uses the electrostatic and steric properties of molecules to rank new scaffolds and R-groups. Using Cresset’s field technology, based on the XED force field, Spark is a highly efficient and rich source of new directions for a project. While most Spark databases use calculated conformations for the shapes of the fragments, the Spark CSD fragment database uses the experimentally-determined and expert-curated fragments and conformations from the CSD as a source of novelty giving you confidence in the conformation of the new fragment.