drug discovery

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A Cautionary Tale for AI in Small Molecule Drug Discovery

Despite the buzz around artificial intelligence (AI), most industry insiders know that the use of machine learning (ML) in drug discovery is nothing new. For more than a decade, researchers have used computational techniques for many purposes, such as finding hits, modelling drug-protein interactions, and predicting reaction rates.

Optibrium expands operations in North America

Optibrium, a developer of software and artificial intelligence (AI) solutions for drug discovery, has announced the opening of its US subsidiary, Optibrium Inc. Dr Tamsin Mansley has been promoted to president of the new subsidiary to lead its US-based team and business operations. The opening aims to strengthen the Company’s direct sales, and technical and application support for new and existing US customers, expanding the global presence and customer base of Optibrium’s StarDrop and Augmented Chemistry platforms.

Understanding compound selectivity and pocket druggability with data-driven drug design

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Selectivity is a crucial property in the development of new active pharmaceutical ingredients (APIs). Binding site comparisons within a protein family are key to understanding how to modulate the selectivity profile of a potential new API, which includes understanding both on- and off-target effects. 

Atos unveils the BullSequana XH3000

Atos has unveiled its new exascale-class supercomputer, the BullSequana XH3000, a hybrid computing platform that will enable scientists and researchers to advance research in sectors such as weather forecasting and climate change, new drug discovery, genomics

EMBL-EBI training course. Credit: Jeff Dowling

Software advances speeding drug discovery

Sophia Ktori explores the role cheminformatics software providers play in supporting scientists in academia and industry to better understand the properties of potential new drugs.

Connecting science

 Sophia Ktori considers how software integration helps ensure scientists work efficiently in the laboratory

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