For citation purposes: 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.

Critical review

In-Silico Drug Design

In-silico drug design: An approach which revolutionarised the drug discovery process.

A Wadood , N Ahmed, L Shah, A Ahmad, H Hassan, S Shams

Authors affiliations

(1) Computational Medicinal Chemistry Laboratory, Department of Biochemistry, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan

* Corresponding author Email:



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 modelling for computer-aided drug design has gained significant momentum. In-silico drug design skills are used in nanotechnology, molecular biology, biochemistry etc. The main benefit of the in-silico drug design is cost effective in research and development of drugs. There are wide ranges of software that are used in in-silico drug design, Grid computing, window based general PBPK/PD modelling 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 into all the aspects of in-silico drug design; its potential, drivers, current development and the future prospects.


In-silico methods have been of great importance in target identification and in prediction of novel drugs.

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