Yadahalli, Shilpa (2016) The Multifaceted Roles of Molecular Dynamics Simulations in Drug Discovery. Current Pharmaceutical Design, 22. pp. 1-15.

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Abstract

Discovery of new therapeutics is a very challenging, expensive and time-consuming process. With the number of approved drugs declining steadily, combined with increasing costs, a rational approach is needed to facilitate, expedite and streamline the drug discovery process. Insilico methods are playing key roles in the discovery of a growing number of marketed drugs. The use of computational approaches, particularly molecular dynamics, in drug design is rapidly gaining momentum and acceptance as an essential part of the toolkit for modem drug discovery.From analysing atomistic details for explaining experimentally observed phenomena, to designing drugs Srinivasaraghavan Kannan with increased efficacy and specificity, the insight that such simulations can provide is generating new ideas and applications that have previously been unexplored. Here we discuss physics-based simulation methodologies and applications in drug design:from locating pockets to designing novel lead compounds, from small molecules to peptides. With developments in hardware, software and theory, the improved predictive abilities of insilico efforts are becoming an essential part of efficient, economic and accurate drug development strategies.

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