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The Scientific World Journal
Volume 2014, Article ID 957107, 9 pages
http://dx.doi.org/10.1155/2014/957107
Research Article

Cheminformatics Models for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase

1GN Ramachandran Knowledge Center for Genome Informatics, CSIR Institute of Genomics and Integrative Biology, Mall Road, Delhi 110007, India
2CSIR Open Source Drug Discovery Unit, Anusandhan Bhawan, 2 Rafi Marg, Delhi 110001, India

Received 8 July 2014; Revised 13 September 2014; Accepted 1 October 2014; Published 25 November 2014

Academic Editor: Yudong Cai

Copyright © 2014 Sonam Gaba et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Supplementary Table 1 contains the detailed information of all descriptors included in the three major descriptors (Pharmacophore fingerprints, Weighted burden and Properties) used in our study. Supplementary Table 2 shows 177 scaffolds which have frequency greater than 0.1 percent in actives. These scaffolds were selected for further analysis. Additional File contains the docking scores of molecules from AID485634 and ZINC which were predicted active by Random Forest model and contains one of the enriched scaffolds. It also shows the docking scores of ZINC molecules predicted inactive by the model and the ones which were predicted active but do not contain any enriched substructure.

  1. Supplementary Materials