Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

Recent success stories suggest that in silico protein–ligand binding free-energy calculations
are approaching chemical accuracy. However, their widespread application remains limited …

In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Structure-based methods in drug discovery have become an integral part of the modern
drug discovery process. The power of virtual screening lies in its ability to rapidly and cost …

Accurate, routine calculation of absolute binding free energies (ABFEs) for protein–ligand
complexes remains a key goal of computer-aided drug design since it can enable screening …

Identifying chemical starting points is a vital first step in small molecule drug discovery and
can take significant time and money. For this reason, computational approaches to virtual …

We report an automated workflow for production free-energy simulation setup and analysis
(ProFESSA) using the GPU-accelerated AMBER free-energy engine with enhanced …

We determined the effectiveness of absolute binding free energy (ABFE) calculations to
refine the selection of active compounds in virtual compound screening, a setting where the …

Alchemical absolute binding free energy calculations are of increasing interest in drug
discovery. These calculations require restraints between the receptor and ligand to restrict …