Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology

Chapter 27

Practical Considerations in Virtual Screening and Molecular Docking

Michael Berry¹; Burtram Fielding²; Junaid Gamieldien^1    1 South African National Bioinformatics Institute, University of the Western Cape, Cape Town, South Africa² Department of Medical Biosciences, University of the Western Cape, Cape Town, South Africa

Abstract

Molecular docking has become an important common component of the drug discovery toolbox, and its relative low-cost implications and perceived simplicity of use has stimulated an everincreasing popularity within academic communities. The inherent “garbage-in-garbage-out” defect of molecular docking, however, leads a lot of researchers to dedicate countless hours to the identification of hit compounds that ...