CSP or Crystal Structure Prediction, is the science of predicting the crystal structure of a molecule given only its 2D molecular structure. The CCDC CSP Blind Test brings together researchers at the forefront of this field to test their methods against real targets.


Crystal Structure Prediction (CSP) Blind Test

Since 1999 the CCDC has held Crystal Structure Prediction (CSP) Blind Tests to bring together scientists in this field and advance methods.

This complex field has the potential to reduce risks and generate new ideas in a variety of fields such as drug design. Factors such as molecular conformation, packing patterns, and varying polymorphic forms mean it is not simple to go from a 2D molecular structure to a 3D crystal structure.

The CSP Blind Test brings together scientists in the field from industry and academia to test their methods against a real example in a controlled environment and make connections in the CSP community.


How Does the CSP Blind Test Work?

A selection of small molecules which have been solved experimentally, but remain unpublished, are selected by the organisers. Only their 2D molecular structure and solvate conditions are released to participants.

The participants have 1 year to make their predictions and submit them to the organisers.

At the end of the test period, structures are revealed and each prediction is compared to the experimentally determined results.

The end of test meeting allows all participants and organisers to discuss and reflect on the results and learnings which can be taken forward into future work.

Who Takes Part in the CSP Blind Test?

Participants in the CSP blind test include scientists working on CSP methods from academic, industrial and contract research organisations (CRO’s).

Video: Introduction to Crystal Structure Prediction

In this short video Jason Cole outlines what crystal structure prediction is, its impact and relevance in industrial settings such as pharmaceutical research, and introduces us to the CCDC CSP Blind
Test.