Industry-led Development

Full interaction map - CSD REFCODE: DEDMUX

The Crystal Form Consortium

The Crystal Form Consortium brings together development chemists from leading companies in industry, with software, database and research experts at the CCDC. Currently, the consortium has 12 member organisations spanning from major pharmaceutical companies around the world.

Together the members are working to leverage the vast wealth of structural knowledge in the CSD together with the expertise of solid-state scientists, to provide structural informatics tools and approaches for the rational design of the solid form.

Goal

To provide structural informatics tools and approaches for the rational design of the solid form.

Aims

We develop software to:

  • Guide decision making in the solid form selection
  • Aid the engineering of new solid forms
  • Rationalise the influence of bulk and surface upon materials properties
  • Provide novel insights and ultimately reduce risks in development phase.

Why?

We want to develop software that is easy and intuitive to use. We want the software we design to do more than just aid investigation, we want to be able to achieve clear answers to our investigations.

Achievements

The close collaboration of industry development scientists and CCDC experts has already guided the delivery of many tools including:

  • Hydrogen Bond Propensity (HBP)
  • H-Bond Coordination Quick View
  • Molecular Complementarity
  • Full Interaction Maps
  • Hydrate Analyser
  • Solvate Analyser
  • Aromatics Analyser.

 

The software tools we have developed with the Crystal Form Consortium are available as part of the CSD-Materials suite.


industry consortium

The Crystal Structure Prediction Consortium

The Crystal Structure Prediction Consortium (CSPC) brings together representatives from industry, academia, solution providers and data organisations to share progress, hear perspectives on the current state of CSP and discuss challenges and opportunities.

The CSP Consortium establishes and tests new data standards, and establishes industry partnerships.

Establishing New Data Standards

The CSP Blind Test provides an excellent opportunity to establish and test new standards for CSP data. With the CSP Consortium we launched a set of new data standards for 7th CSP Blind Test submissions.

In-depth discussions with CSP Industry Members and key academics to better understand data requirements and to support industry members in creating their own proprietary databases has led to a set of CCDC-defined CIF fields.

These CIF fields can be broken down into categories that have been designed to extend the existing standards to accommodate data items key to the reuse of CSP results, including:

  • Simulation temperature type (dynamic or static) and value
  • Conformer generation, optimisation and clustering methods
  • Crystal structure generation methods and space groups used
  • Energy values and energy optimisation models used
  • Version of software used for each step.

Each category follows CIF conventions set out by the International Union of Crystallography (IUCr) and the Committee for the Maintenance of the CIF Standard (COMCIFS) for the data category, data item – name and type, the data item definition, permitted values/ranges, hierarchy and relationships and importance. These new standards were ‘road tested’ at the recent CSP Blind Test.

Establishing Industry Partnerships

With CSP now routinely adopted by industry to inform drug product formulation and significant time and costs needed to calculate landscapes there has been an increased drive to make the most of this data. We established industry partnerships with major pharmaceutical companies to help accelerate solutions. These supported the overall objective of the CSP Consortium to develop solutions for the storage, visualisation and management of CSP knowledge, underpinned by community standards and driven by industry needs.

These partnerships have helped us to identify industry-wide requirements and, guided by their inputs, we developed and launched CSD-Theory. This can be used on real data to help address industry challenges in managing, visualising, storing and accessing CSP data. It will hopefully form the basis of future platforms to share published CSP data too.


research partner

Research Partner Programme

The Research Partner Programme brings together some of the world’s leading pharmaceutical companies to provide industrially focused development of informatics-based software for drug discovery.

Our mission to advance structural science requires collaborative work. The Research Partner programme combines our expertise in data management and software tools, with the needs of real-world drug discovery from scientists at top pharmaceutical companies.

Who can Become a Research Partner?

The Research Partner membership benefits major global multi-site organisations that want to more effectively harness public and proprietary structural data and science to accelerate their discovery programmes.

By working with the CCDC to shape the future direction of all CSD tools, and by gaining early access to new features, members sit at the forefront of knowledge-based structural science.

Benefits of Becoming a Research Partner

Software

  • Full CSD-Enterprise licence
  • Multi-site Enterprise suite
  • Project-based CRO access on preferential terms.

Data Management

  • In-house database creation
  • Database curation – data validation and cleansing.

Support and Engagement

  • Dedicated account management
  • Regular service reviews
  • Exclusive feedback meetings for research partners.

Shaping the Future

  • Input into research and development priorities
  • Early access to new software products and features.

Access to Professional Services

  • Direct contact with CCDC scientists and technical experts
  • Data validation methods
  • Custom script writing
  • Bespoke software development
  • Training tailored to your needs.

Additional Opportunities

  • Consortia to shape the development of new functionality:
    • Crystal Structure Prediction Consortium (CSPC) – CSP data standards and management
    • Crystal Form Consortium (CFC) – solid form design and materials development techniques
  • Professional services and consultancy
  • Digital transformation programmes such as digital design centres.

To find out more about our industrial initiatives and partner programmes please get in touch.