Accurate and efficient affinity calculations are critical to enhancing the contribution of in silico
modeling during the lead optimization phase of a drug discovery campaign. Here, we …

AI/ML methods in drug discovery are maturing and their utility and impact is likely to
permeate many aspects of drug discovery including lead finding and lead optimization …

Multisite λ-dynamics (MSLD) is a highly efficient binding free energy calculation method that
samples multiple ligands in a single round by assigning different λ values to the alchemical …

With the emerging new crystal structures of G-protein coupled receptors (GPCRs), the
number of reported in silico receptor models vastly increases every year. The use of these …

The critical issues in docking include the prediction of the correct binding pose and the
accurate estimation of the corresponding binding affinity. Different docking methodologies …

G protein-coupled receptors (GPCRs) play crucial roles in cell physiology and
pathophysiology. There is increasing interest in using structural information for virtual …

Alchemical free-energy calculations are now widely used to drive or maintain potency in
small-molecule lead optimization with a roughly 1 kcal/mol accuracy. Despite this, the …

Ligand-based drug design has recently benefited from the development of deep generative
models. These models enable extensive explorations of the chemical space and provide a …

Accurate ranking during in silico lead optimization is critical to drive the generation of new
ligands with higher affinity, yet it is especially difficult because of the subtle changes …

The structural resolution of a bound ligand–receptor complex is a key asset to efficiently
drive lead optimization in drug design. However, structural resolution of many drug targets …