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Methods for Docking and Drug Designing
Abstract
Molecular docking is the prediction of conformational complementarity between ligand and receptor molecule. The process of docking integrates two schematic approaches namely sampling of ligand conformations and ranking of selected conformations based on scoring functions. The authors have discussed established methodologies for molecular docking and well-known tools implementing these methods. A brief account of different classes of scoring functions such as force field based, empirical, knowledge based, and descriptor based scoring functions is given along with the exemplary implementations of these scoring functions. By replacing test and trial based ligand screening with structure based virtual screening, molecular docking has helped in shortening the duration of novel drug discovery up to some extent. However, the developments made in the field of drug discovery are assisted by the advances in the techniques of molecular docking, but there is strong need of enrichment in the techniques, especially in scoring functions, to tackle the inbound problems of de novo drug discovery.
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