This review gives an introduction into ligand-receptor docking and illustrates the basic
underlying concepts. An overview of different approaches and algorithms is provided …

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 …

This review is focused on recent advances and new aspects in the field of molecular docking
and scoring, and it covers multiple applications and case studies. Basic requirements and …

The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …

Virtual screening by molecular docking has become established as a method for drug lead
discovery and optimization. All docking algorithms make use of a scoring function in …

Introduction Molecular docking has been consolidated as one of the most important methods
in the molecular modeling field. It has been recognized as a prominent tool in the study of …

Structure-based Drug Design (SBDD) is an essential part of the modern medicinal
chemistry, and has led to the acceleration of many projects, and even to drugs on the …

Structure-based design has made an important contribution to drug discovery for many
years. Recently, the increasing availability of structural data and the affordability of high …

Docking methodology aims to predict the experimental binding modes and affinities of small
molecules within the binding site of particular receptor targets and is currently used as a …

Understanding the ruling principles whereby protein receptors recognize, interact, and
associate with molecular substrates and inhibitors is of paramount importance in drug …