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Molecular Docking: An overview

Author(s): Neeraj Kant Sharma

Journal: Journal of Advanced Scientific Research
ISSN 0976-9595

Volume: 1;
Issue: 1;
Start page: 67;
Date: 2010;
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Keywords: Molecular Docking | Search Algorithm | Scoring Functions | Optimization

Molecular docking provides useful information about drug receptor interactions and is frequently used to predict the binding orientation of small molecule drug candidates to their protein targets in order to predict the affinity and activity of the small molecule. Generally, classical mechanics based force field methods are used in the molecular docking. Monte Carlo and molecular dynamics methods have also been employed to predict the best structural fit between protein and ligand molecules. Most docking algorithms are able to generate a large number of possible structures and hence there is a need to score each structure to identify which are of most important. Thus docking problem is concerned with generation and evaluation of possible structures of protein ligand complexes.
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