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Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives

Raychaudhury, Chandan and Kandel, Durga D and Pal, Debnath (2014) Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives. In: CROATICA CHEMICA ACTA, 87 (1). pp. 39-47.

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Official URL: http://dx.doi.org/10.5562/cca2306

Abstract

Tuberculosis (TB) is a life threatening disease caused due to infection from Mycobacterium tuberculosis (Mtb). That most of the TB strains have become resistant to various existing drugs, development of effective novel drug candidates to combat this disease is a need of the day. In spite of intensive research world-wide, the success rate of discovering a new anti-TB drug is very poor. Therefore, novel drug discovery methods have to be tried. We have used a rule based computational method that utilizes a vertex index, named `distance exponent index (D-x)' (taken x = -4 here) for predicting anti-TB activity of a series of acid alkyl ester derivatives. The method is meant to identify activity related substructures from a series a compounds and predict activity of a compound on that basis. The high degree of successful prediction in the present study suggests that the said method may be useful in discovering effective anti-TB compound. It is also apparent that substructural approaches may be leveraged for wide purposes in computer-aided drug design.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the CROATIAN CHEMICAL SOC, MARULICEV TRG 19/II, 41001 ZAGREB, CROATIA
Department/Centre: Division of Information Sciences (Doesn't exist now) > BioInformatics Centre
Division of Interdisciplinary Research > Supercomputer Education & Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 26 Aug 2014 06:45
Last Modified: 26 Aug 2014 06:45
URI: http://eprints.iisc.ac.in/id/eprint/49678

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