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This article is part of the supplement: 7th German Conference on Chemoinformatics: 25 CIC-Workshop

Open Access Open Badges Poster presentation

Development of target focused library against drug target of P. falciparum using SVM and Molecular docking

Sangeetha Subramaniam1*, Monica Mehrotra2 and Dinesh Gupta1

Author Affiliations

1 Structural and Computational Biology, International Centre for Genetic Engineering and Biotechnology, Aruna Asaf Ali Marg, New Delhi, 110070, India

2 Department of Computer Science, Jamia Millia Islamia, New Delhi, 110025, India

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Journal of Cheminformatics 2012, 4(Suppl 1):P48  doi:10.1186/1758-2946-4-S1-P48

The electronic version of this article is the complete one and can be found online at:

Published:1 May 2012

© 2012 Subramaniam et al; licensee BioMed Central Ltd.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Poster presentation

PfHslV, a homolog of β subunit of 20S proteasome forms the proteolytic core of the PfHslUV machinery in P. falciparum [1,2]. PfHslV has no homolog in the human host and it is a promising drug target essential to the plasmodial metabolism. The use of single proteasome inhibitor targeting these threonine proteases has a potential to be antimalarial drug candidate. One of our recent studies identified several promising inhibitors against 20S β5 subunit of P. falciparum [3]. The present study adopts a similar knowledge based virtual screening strategy using Support Vector Machines (SVM) and molecular docking to build a focused library of potential PfHslV inhibitors. SVM model has been trained using 170 molecular descriptors of 64 inhibitors and 208 putative non-inhibitors. The non-linear classifier based on Radial Basis Function (RBF) kernel yielded classification accuracy of 97%. The SVM model rapidly predicted inhibitors from NCI library and were subsequently docked in to the active site of an optimised three-dimensional model of PfHslV. The novel drug-like PfHslV inhibitors with very good binding affinity and novel scaffold can be a good starting point to develop new antimalarial drugs.


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    Mol Biochem Parasitol 2007, 152:139-148. PubMed Abstract | Publisher Full Text OpenURL

  2. Subramaniam S, Mohmmed A, Gupta D: Molecular modeling studies of the interaction between Plasmodium falciparum HslU and HslV Subunits.

    J Biomol Struct Dyn 2009, 26:403-524. PubMed Abstract | Publisher Full Text OpenURL

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    Comb Chem High Throughput Screen 2011, 14(10):898-907. PubMed Abstract | Publisher Full Text OpenURL