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Many approaches have been developed for solving the 'docking problem': Predict the
structure and binding free energy of a ligand-receptor complex given only the structures of …

Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …

Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …

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 …

Computational methods, applied at the early stages of the drug design process, use current
technology to provide valuable insights into the understanding of chemical systems in a …

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 …

Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …

Docking involves the development of computer algorithms that evaluate the binding modes
of putative ligands in receptor sites. The principal advances of the past year have been the …

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 …