Title: Chemoinformatics: a tool for modern drug discovery

Authors: M. Karthikeyan, S. Krishnan

Addresses: SMIS Division, National Chemical Laboratory, Pune - 411 008, India. SMIS Division, National Chemical Laboratory, Pune - 411 008, India

Abstract: The exponential rise in costs despite numerous years of hard work has hampered the proficiency, productivity and efficiency of this research. Nevertheless, due to in silico and computational advances, databanks have accelerated the decoding of genes sequences to 3D complex biomolecules in a very short time span. The important advantage of a computational technique is its ability to eliminate unpromising lines of inquiry early in the discovery process. With the help of the combinatorial library and database mining, it is possible to undertake a specific chemical reaction on various identical reactants in all possible combinations. Chemoinformatics will help to identify promising molecules of greater importance at earlier stages viz., to eliminate failures at the latter stages.

Keywords: chemoinformatics; computational chemistry; virtual library of molecules; knowledge based computing; drug discovery; in silico synthesis.

DOI: 10.1504/IJITM.2002.001188

International Journal of Information Technology and Management, 2002 Vol.1 No.1, pp.69-82

Available online: 01 Jul 2003 *

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