The Cambridge Structural Database (CSD) 2018.3

Cambridge Crystallographic Data Centre (CCDC) is pleased to announce the availability of The Cambridge Structural Database (CSD) 2018.3, is a powerful and highly flexible suite of software tools and structural knowledge-bases. The CSD-System enables you to explore and utilise the knowledge contained within more than 900,000 crystal structures.

The Cambridge Structural Database 2018 - What’s New:

The CSD – The world’s essential database of crystal structures The Cambridge Structural Database (CSD) is the world’s comprehensive and up-todate database of fully validated crystal structures. The 2018 release contains over 900,000 entries (CSD version 5.39) – an increase of more than 60,000 entries! Used by scientists worldwide, the CSD provides the complete crystal structure database for chemists working with organic and metal-organic compounds. The number of structures solely published through the CSD has continued to grow with a recordbreaking 5,247 new CSD Communications this year.

The 2018 CSD release also contains targeted enhancements to existing entries. Over 62,000 entries have been been updated to give additional information and ensure more consistent search results. Enhancements this year include:
- Addition of validated metal oxidation states to over 21,000 entries
- Enhancement of over 6,000 historical entries from the 1970s and 1980s
- Review of text fields including refinement, disorder, CSD class and bioactivity
- Inclusion of article DOIs for older entries
We have also been working hard to replace the underlying technologies in the CSD system and this has allowed us for the first time to provide direct display within Mercury of the anisotropic displacement parameters (ADPs) for over 220,000 entries. This is just the start and we will be building on this foundation in future releases.


CSD-System – Harness knowledge-based science

For all academic users through CSD-Enterprise and for all industrial CSD users

The CSD-System brings you essential structural chemistry capabilities to deliver knowledge from the CSD: powerful 2D/3D search, extensive geometry and interaction analysis, high impact graphics, as well as connectivity via the CSD Python API.

This year we have introduced a new suite of features in Mercury to help you visualise, understand and modify the symmetry of crystal structures including the ability to:
- View along unit cell or Miller directions
- Link directly to International Tables Volume A (Space-group symmetry) online
- Reduce symmetry from the current space group to any valid subgroup

In 2017, we have also introduced a new version of WebCSD (v2) which is:
- Fully cross-platform – for desktop, tablet and mobile
- Current – with up-to-the-minute data updates
- Searchable – by 2D structure, unit cell and text/numeric fields

Further enhancements to the CSD-System software include:
- Improved searching in ConQuest, including more effective reduced cell search
- Improved handling of bridged rings in Mogul
- A new contact group in IsoStar – organic iodine


CSD-Discovery – Discover new molecules

For all academic users through CSD-Enterprise and for industrial users upgrading to CSDDiscovery or CSD-Enterprise

CSD-Discovery provides in one place all the tools you need for discovering new molecules.

This year we have introduced the new application CSD-CrossMiner – an interactive and highly versatile pharmacophore query tool. CSD-CrossMiner is provided with ready-touse databases for navigating both the CSD and protein-ligand binding sites from the PDB. This delivers an overall interactive search experience with application areas including interaction searching, scaffold hopping and the identification of novel fragments for specific protein environments.

Other improvements made to CSD-Discovery include:
- Improvements to CSD Conformer Generator to better account for sparse distributions and rarer ring conformations
- A new CSD Python API menu in Hermes allowing you to create and run your own Python scripts within the Hermes application
- Cavity viewing and highlighting of proteins
- Improvements to GOLD for configuration of constraints
- Exposure of pharmacophoric-driven constraints for docking


CSD-Materials – Engineer new materials

For all academic users through CSD-Enterprise and for industrial users upgrading to CSD-Materials or CSD-Enterprise

CSD-Materials helps you explore exciting new materials through analysing intra- and intermolecular interactions within the lattice, allowing you to understand your material’s behaviour and refine its properties.

We have now improved DASH, our application for structure solution from PXRD data, to solve crystal structures faster and more consistently. New, more effective simulated annealing parameters have been introduced to DASH resulting from a focused research study in collaboration with the University of Reading.

Additional enhancements made to the CSD-Materials components include:
- Streamlining of the Hydrogen-Bond Propensity (HBP) wizard for improved usability
- New bromine & iodine probes added to Full Interaction Maps to analyse halogen-bonding interactions




About The Cambridge Structural Database (CSD). Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing over 900,000 entries from x-ray and neutron diffraction analyses, this unique database of accurate 3D structures has become an essential resource to scientists around the world.

With comprehensive and fully retrospective coverage of the published literature you can have full confidence that your CSD searches are returning all crystal structure matches. The CSD also contains data published directly through the CSD as CSD Communications that are not available anywhere else.

Each crystal structure undergoes extensive validation and cross-checking by expert chemists and crystallographers to ensure that the CSD is maintained to the highest possible standards. Every entry is enriched with bibliographic, chemical and physical property information, adding further value to the raw structural data. These editorial processes are vital for enabling scientists to interpret structures in a chemically meaningful way.

The CSD is continually updated with new structures (>50,000 new structures each year) and with improvements to existing entries. With regular web-updates and early online access to newly published structures you can keep fully informed of the latest research.

About Cambridge Crystallographic Data Centre (CCDC). The Cambridge Crystallographic Data Centre (CCDC) is the home of small molecule crystallography data and is a leader in software for pharmaceutical discovery, materials development, research and education.

The CCDC compiles and distributes the Cambridge Structural Database (CSD), the world's repository of experimentally determined organic and metal-organic crystal structures. We also produce associated knowledge-based application software for the global community of structural chemists, delivered through the CSD-System, CSD-Discovery, CSD-Materials and CSD-Enterprise.

Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a fully independent institution constituted as a non-profit company and a registered charity. With over 50 years of scientific expertise the CCDC has a strong track record in basic research through more than 750 peer-reviewed publications.

The CCDC employs around 70 staff in Cambridge, UK and Piscataway, New Jersey, USA and hosts occasional visiting scientists and students who are working on projects related to the Cambridge Structural Database or other CCDC products.

Product: The Cambridge Structural Database (CSD)
Version: 2018.3*
Supported Architectures: 32bit / 64bit
Website Home Page : https://www.ccdc.cam.ac.uk/
Language: multilanguage
System Requirements: PC / MacOsx / Linux
Supported Operating Systems: Windows 7even or newer / macOS (64bit) 10.10, 10.11, 10.12 and 10.13
/ RedHat Enterprise 6 and 7, CentOS 6 and 7, Ubuntu 12, 14 and 16
Size: 48.1 Gb

* Days remaining: 139