Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …

Understanding the interactions formed between a ligand and its molecular target is key to
guiding the optimization of molecules. Different experimental and computational methods …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

Abstract ModBase (http://salilab. org/modbase) is a database of annotated comparative
protein structure models. The models are calculated by ModPipe, an automated modeling …

There is a growing body of evidence showing that machine learning regression results in
more accurate structure‐based prediction of protein‐ligand binding affinity. Docking …

Lassa hemorrhagic fever, caused by Lassa mammarenavirus (LASV) infection, accumulates
up to 5000 deaths every year. Currently, there is no vaccine available to combat this …

Predicting the binding affinities of large sets of diverse molecules against a range of
macromolecular targets is an extremely challenging task. The scoring functions that attempt …

The ability to design and fine‐tune non‐covalent interactions between organic ligands and
proteins is indispensable to rational drug development. Aromatic stacking has long been …