Introduction: In pharmaceutical design where future drugs are developed by targeting a
specific chosen protein, the evaluation of ligand affinity is crucial. For this very purpose are a …

Precise computational methods to determine ligand-binding affinity are needed to
accelerate the discovery of new drugs. Assessing protein-ligand interaction is of great …

Background: Calculation of ligand-binding affinity is an open problem in computational
medicinal chemistry. The ability to computationally predict affinities has a beneficial impact …

Computational approaches to drug design are presently hindered by the complexity of the
physical chemistry which underlies weak, non-covalent interactions between protein targets …

Regarding our article (Signalling bias in new drug discovery: detection, quantification and
therapeutic impact; Nature Rev. Drug Discov. 12, 205–216 (2013)) 1, we would like to thank …

Computational methods have become standard in today's medicinal chemistry tool kit. Like
any tool, it is important to periodically evaluate utility and ask how function can be improved …

Scoring functions play an essential role in structure-based virtual screening. They are
required to guide the docking of candidate compounds to structures of receptor binding …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

The prediction of the binding free energy between a ligand and a protein is an important
component in the virtual screening and lead optimization of ligands for drug discovery. To …

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 …