Selection of putative binding poses is a challenging part of virtual screening for protein–
protein interactions. Predictive models to filter out binding candidates with the highest …

Applications in structural biology and medicinal chemistry require protein–ligand scoring
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …

Using an efficient iterative method, we have developed a distance‐dependent knowledge‐
based scoring function to predict protein–protein interactions. The function, referred to as …

Motivation The elucidation of all inter-protein interactions would significantly enhance our
knowledge of cellular processes at a molecular level. Given the enormity of the problem, the …

In virtual screening, small-molecule ligands are docked into protein binding sites and their
binding affinity is predicted. Knowledge-based, regression-based and first-principle-based …

Many biomedical applications, such as classification of binding specificities or
bioengineering, depend on the accurate definition of protein binding interfaces. Depending …

Reliably pinpointing which specific amino acid residues form the interface (s) between a
protein and its binding partner (s) is critical for understanding the structural and …

Since the evaluation of ligand conformations is a crucial aspect of structure-based virtual
screening, scoring functions play significant roles in it. However, it is known that a scoring …

Protein–protein interactions are becoming a major focus of academic and pharmaceutical
research to identify low molecular weight compounds able to modulate oligomeric signaling …

Abstract Development of effective methods to screen binary interactions obtained by rigid‐
body protein–protein docking is key for structure prediction of complexes and for elucidating …