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

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

Author information

1
Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Hsinchu, 30050, Taiwan. yanfu.bi93g@nctu.edu.tw

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.

PMID:
21778560
PMCID:
PMC3928123
DOI:
10.1504/IJCBDD.2011.041415
[Indexed for MEDLINE]
Free PMC Article
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