SHIFT TO AN ERA OF MOLECULAR DOCKING | Experiome

The area of molecular docking has grown in popularity over the last three decades as structural

molecular biology and structure-based drug discovery have become pivotal with time. The

tremendous increase in the availability and power of computers, as well as the increased ease of

access to small chemical and protein databases, have considerably aided it.

The purpose of automated molecular docking software is to comprehend and predict molecular

recognition on both a structural and energetic level, predicting binding affinity. Molecular

docking is most commonly done between a small molecule and a macromolecule target.

Although ligand–protein docking is commonly used, protein–protein docking is gaining

popularity. Biotech Course

Structure–activity studies, lead optimization, virtual screening for potential leads, providing

binding hypotheses to aid predictions for mutagenesis studies, assisting x-ray crystallography in

the fitting of substrates and inhibitors to electron density, chemical mechanism studies, and

combinatorial library design are just a few of the uses and applications of molecular docking in

drug discovery. Advanced Biotechnology

Virtual screening based on molecular descriptors and physicochemical properties of (in)active

ligands is very useful for finding hits and leads through library enrichment for screening, a

strategy that is also well-used for reducing and enriching the library of ligands for molecular

docking; there are recent reports that ligand shape-matching is as good as, if not better than,

docking. When utilised as the final stage in virtual screening, however, molecular docking helps

to give three-dimensional (3D) structural theories of how a ligand interacts with its target.

Biotech Course

Advanced Biotechnology

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