LigSeeSVM: ligand-based virtual screening using support vector machines and data fusion

Int J Comput Biol Drug Des. 2011;4(3):274-89. doi: 10.1504/IJCBDD.2011.041415. Epub 2011 Jul 21.

Abstract

Ligand-based in silico drug screening is useful for lead discovery, in particular for those targets without structures. Here, we have developed LigSeeSVM, a ligand-based screening tool using data fusion and Support Vector Machines (SVMs). We used Atom Pair (AP) structure descriptors and Physicochemical (PC) descriptors of compounds to generate SVM-AP and SVM-PC models. Sequentially, the two models were combined using rank-based data fusion to create LigSeeSVM model. LigSeeSVM was evaluated on five data sets. Experimental results show that the performance of LigSeeSVM is better than other ligand-based virtual screening approaches. We believe that LigSeeSVM is useful for lead compounds.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Artificial Intelligence*
  • Combinatorial Chemistry Techniques / methods*
  • Computational Biology / methods*
  • Databases, Factual
  • Drug Discovery / methods*
  • ROC Curve
  • Receptors, Estrogen / agonists
  • Receptors, Estrogen / antagonists & inhibitors
  • Thymidine Kinase / metabolism

Substances

  • Receptors, Estrogen
  • Thymidine Kinase