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Croatica Chemica Acta, Vol.87 No.1 April 2014.

Original scientific paper
https://doi.org/10.5562/cca2306

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

Chandan Raychaudhury ; Bioinformatics Centre and Super Computer Education and Research Centre, Indian Institute of Science, Bangalore 560012, India
Durga D. Kandel   ORCID icon orcid.org/0000-0002-4897-5021 ; Bioinformatics Centre and Super Computer Education and Research Centre, Indian Institute of Science, Bangalore 560012, India
Debnath Pal   ORCID icon orcid.org/0000-0002-3591-5978 ; Bioinformatics Centre and Super Computer Education and Research Centre, Indian Institute of Science, Bangalore 560012, India

Fulltext: english, pdf (2 MB) pages 39-47 downloads: 305* cite
APA 6th Edition
Raychaudhury, C., Kandel, D.D. & Pal, D. (2014). Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives. Croatica Chemica Acta, 87 (1), 39-47. https://doi.org/10.5562/cca2306
MLA 8th Edition
Raychaudhury, Chandan, et al. "Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives." Croatica Chemica Acta, vol. 87, no. 1, 2014, pp. 39-47. https://doi.org/10.5562/cca2306. Accessed 18 Nov. 2018.
Chicago 17th Edition
Raychaudhury, Chandan, Durga D. Kandel and Debnath Pal. "Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives." Croatica Chemica Acta 87, no. 1 (2014): 39-47. https://doi.org/10.5562/cca2306
Harvard
Raychaudhury, C., Kandel, D.D., and Pal, D. (2014). 'Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives', Croatica Chemica Acta, 87(1), pp. 39-47. doi: https://doi.org/10.5562/cca2306
Vancouver
Raychaudhury C, Kandel DD, Pal D. Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives. Croatica Chemica Acta [Internet]. 2014 [cited 2018 November 18];87(1):39-47. doi: https://doi.org/10.5562/cca2306
IEEE
C. Raychaudhury, D.D. Kandel and D. Pal, "Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives", Croatica Chemica Acta, vol.87, no. 1, pp. 39-47, 2014. [Online]. doi: https://doi.org/10.5562/cca2306

Abstracts
Tuberculosis (TB) is a life threatening disease caused due to infection from Mycobacterium tu¬berculosis (Mtb). That most of the TB strains have become resistant to various existing drugs, develop¬ment 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 (Dx)’ (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 pre¬diction 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 com¬puter-aided drug design. (doi: 10.5562/cca2306)

Keywords
vertex index; rule based method; acid alkyl ester derivatives; antitubercular activity

Hrčak ID: 122278

URI
https://hrcak.srce.hr/122278

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