Video: Drug material property prediction from crystal structure Informatics

CSD Drug Subset

In the first of a series of short videos giving a flavour of research results arising from across the ADDoPT project's activities, Andy Maloney of the Cambridge Crystallographic Data Centre describes how the Big Data power of the CSD crystal structures database has been harnessed through new informatic tools allowing pharmaceutical drug developers to make rapid assessments about new materials based on the totality of previously observed crystal structures and physical properties.

The CSD-Drug Subset:mentioned in this video is a subset of the Cambridge Structural Database (CSD) consisting of every published small-molecule crystal structure containing an approved drug molecule. It contains 8632 crystal structures, representing all published solid forms of 785 unique drug molecules.

A paper providing full details of the CSD-Drug Subset:has been accepted by the Journal of Pharmaceutical Sciences and is expected to appear in early 2019.