Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

Protein–ligand scoring functions are widely used in structure-based drug design for fast
evaluation of protein–ligand interactions, and it is of strong interest to develop scoring …

AlphaFold 2 (AF2) was the star of CASP14, the last biannual structure prediction experiment.
Using novel deep learning, AF2 predicted the structures of many difficult protein targets at or …

Drug discovery and repositioning are important processes for the pharmaceutical industry.
These processes demand a high investment in resources and are time-consuming. Several …

In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a
library of compounds against known active ligands to identify the drug candidates that are …

Introduction The size and complexity of virtual screening libraries in drug discovery have
skyrocketed in recent years, reaching up to multiple billions of accessible compounds …

Protein–protein interactions (PPIs) and protein–metabolite interactions play a key role in
many biochemical processes, yet they are often viewed as being independent. However, the …

Protein function annotation and drug discovery often involve finding small molecule binders.
In the early stages of drug discovery, virtual ligand screening (VLS) is frequently applied to …

Abstract We describe the Predicting Protein–Compound Interactions (PrePCI) database
which comprises over 5 billion predicted interactions between 6.8 million chemical …

In early-stage drug discovery, the hit-to-lead optimization (or “hit expansion”) stage entails
starting from a newly identified active compound and improving its potency or other …