Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Drug designing and development is an important area of research for pharmaceutical
companies and chemical scientists. However, low efficacy, off-target delivery, time …

Distribution shifts—where the training distribution differs from the test distribution—can
substantially degrade the accuracy of machine learning (ML) systems deployed in the wild …

DNA-encoded chemical library (DECL) technology is used by the pharmaceutical industry to
discover small molecules capable of modulating biologically relevant targets. DECL …

Abstract Machine learning (ML) promises to tackle the grand challenges in chemistry and
speed up the generation, improvement and/or ordering of research hypotheses. Despite the …

DNA-encoded chemical libraries (DELs) represent a versatile and powerful technology
platform for the discovery of small-molecule ligands to protein targets of biological and …

High throughput screening (HTS) is routinely used to identify bioactive small molecules. This
requires physical compounds, which limits coverage of accessible chemical space …

The year 2021 marks the 125th anniversary of the Bayer Chemical Research Laboratory in
Wuppertal, Germany. A significant number of prominent small-molecule drugs, from Aspirin …

Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …

Artificial intelligence (AI) is becoming an integral part of drug discovery. It has the potential to
deliver across the drug discovery and development value chain, starting from target …