Excelra revs up data-driven drug design at US lab

Excelra, under a three-year agreement, will provide Lawrence Livermore National Laboratory (LLNL) with GOSTAR, a small molecule medical chemistry intelligence database to aid drug design projects.

GOSTAR is the world’s largest small molecule medicinal chemistry intelligence platform that provides a comprehensive overview of millions of compounds, linking chemical structure to biological, pharmacological and therapeutic activities. It aids in early and optimisation stages of drug discovery.

The platform will support the aims of the Accelerating Therapeutics for Opportunities in Medicine (ATOM) consortium, which seeks to reduce the drug discovery process from six years down to one year.

Excelra will give LLNL — a member of the ATOM consortium — full access to GOSTAR, which is a vast repository of approximately 8 million small molecule discovery compounds and about 40,000 preclinical/clinical candidates and approved drugs.

In addition to periodic data updates, Excelra will also provide custom curation support and data preparation for AI/ML modelling on a need basis.

“Experimental data curated to support computational modeling work is a critical element of ATOM’s pre-clinical discovery pipeline,” said Jonathan Allen, LLNL bioinformatics scientist and ATOM R&D team lead.

“We look forward to working with GOSTAR and leveraging Excelra’s expertise to improve data-driven, small molecule property prediction,” said Allen. 

Raveendra Dayam, director of chemistry services at Excelra, said GOSTAR allows discovery researchers navigate through known and quantified interactions of small molecules with drug targets representing the vast biological space.