Building Industry Standard Tools

A key part of drug discovery is the virtual screening process which is used to identify molecules in a chemical database that are most likely to exhibit the required drug action, making them priority molecules for further investigations in the discovery process. This means that virtual screening increases the cost-effectiveness of drug discovery and, most importantly, that it helps to develop drugs for patient use more quickly.

Virtual screening has been a key area of research within the Information School for more than twenty years. Our work has had global impact through developments that include three well-known computer program which allow more effective virtual screening to be carried out for drug discovery. The programs – GOLD, GASP and GALAHAD – focus upon two of the most important virtual screening techniques to make molecule identification easier and more effective. More specifically, the GOLD program identifies molecules that are a good fit to the three dimensional shape of a target protein. The GASP and GALAHAD programs have been designed to support the identification of structural features that are common to molecules which have previously been found to display the features required for a drug. All three programs support quicker and more accurate drug discovery which is of significant value to the pharmaceutical industry and to patients.

The programs are commercially successful and are used extensively within the pharmaceutical industry and academia. GOLD is used by around 60 pharmaceutical companies and more than 600 universities across the world, while GASP and GALAHAD users include leading chemical companies such as GlaxoSmithKline, DuPont, Bayer and Novo Nordisk. The scientific literature contains examples of the use of these programs by major pharmaceutical companies to support drug discovery research in cancer (Genentech), heart disease (Pfizer and Proctor & Gamble), cellular signalling (GSK), cognitive impairment such as schizophrenia and Alzheimer’s (Abbott), and obesity (Takeda).

GOLD is available from the Cambridge Crystallographic Data Centre.

GALAHAD and GASP are available from Certara.