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OA Drug Design and Delivery

Critical review

In-Silico Drug Design

Wadood A, Ahmed N, Shah L, Ahmad A, Hassan H, Shams S. In-silico drug design: An approach which revolutionarised the drug discovery process. OA Drug Design & Delivery 2013 Sep 01;1(1):3.


Drug discovery and development is an intense, lengthy and an inter-disciplinary venture. Recently, a trend towards the use of in-silico chemistry and molecular modeling for computer-aided drug design has gained significant momentum. In-silicodrug design skills are used in nanotechnology, molecular biology, biochemistry etc. The main benefit of thein-silico drug design is cost effective in research and development of drugs. There are wide ranges of software are used in in-silico drug design, Grid computing, window based general PBPK/PD modeling software, PKUDDS for structure based drug design, APIS, JAVA, Perl and Python,in-silico drug design as well as software including software libraries. There are different techniques used in in-silico drug design visualization, homology, molecular dynamic, energy minimization molecular docking and QSAR etc.In-silico drug design can take part considerably in all stages of drug development from the preclinical discovery stage to late stage clinical development. Its exploitation in drug development helps in the selection of only a potent lead molecule and may thus thwart the late stage clinical failures; thereby a major diminution in cost can be achieved. This article gives an insight to all the aspects of in-silico drug design; its potential, drivers, current development and the future prospects.

Corresponding Author

Abdul Wadood, Computational Medicinal Chemistry Laboratory, Department of Biochemistry, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan. Email: awadood@awkum.edu.pk
DOI: 10.13172/2054-4057--1-1119