The ability to predict ligand binding modes without the aid of wet-lab experiments may
accelerate and reduce the cost of drug discovery research. Despite significant recent …

Traditionally structure–activity/affinity relationships (SAR) have dominated research in
medicinal chemistry. However, structure–kinetics relationships (SKR) can be very …

The binding kinetics of a drug to its macromolecular receptor can be of key importance for its
overall efficacy. Thus, there is a need for methods to compute and predict kinetic parameters …

Computational methods pervade almost all aspects of drug discovery [1–3]. Computer-
assisted tools contribute to the decision-making process along the entire drug discovery …

Binding/unbinding kinetics are key determinants of drug potencies. However, there are still a
lot of challenges in predicting kinetic properties during early-stage drug development. In this …

Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major
challenge in the lead optimization stage in drug development. In general, docking and …

Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …

Drug-target residence time, the length of time for which a small molecule stays bound to its
receptor target, has increasingly become a key property for optimization in drug discovery …

Custom-designed ligand-binding proteins represent a promising class of macromolecules
with exciting applications toward the design of new enzymes or the engineering of …

Abstract Structure‐based drug design is a widely applied approach in the discovery of new
lead compounds for known therapeutic targets. In most structure‐based drug design …