Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …

It is usually the first step to find active compounds from existing chemicals for a drug
discovery and development project. Although many pharmaceutical companies have their …

Docking is commonly applied to drug design efforts, especially high-throughput virtual
screenings of small molecules, to identify new compounds that bind to a given target …

The state of the art of various computational aspects of docking-based virtual screening of
database of small molecules is presented. The review encompasses the different search …

Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new
drugs and reduce costs by identifying molecules with high probabilities of binding to a target …

Virtual screening by molecular docking has become a widely used approach to lead
discovery in the pharmaceutical industry when a high-resolution structure of the biological …

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 …

Stages in a typical drug discovery organization include target selection, hit identification,
lead optimization, preclinical and clinical studies. Hit identification and lead optimization are …

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

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 …