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Int J Comput Biol Drug Des. 2008;1(3):224-34.

Consensual classification of drug and nondrug compounds.

Author information

  • 1Computer Engineering Department, Istanbul Kultur University, Atakoy, Istanbul, Bakirkoy, 34156, Turkey. a.pehlivanli@iku.edu.tr

Abstract

A special consensual approach is discussed for separating a molecular group with a proven pharmacological activity from another molecular group without any activity. It is mainly a group decision to produce a consensus of multiple classification results obtained with a single classification algorithm. For this purpose, the constructed model has a preprocessing unit which consists of transformation of input patterns by random matrices and median filtering to generate independent errors for a single type of classifier and postprocessing for consensus. The neural network based consensus classifier operating with MOE descriptors was applied to a set of 641 chemical structures. The confirmed drugs were classified with an accuracy of 86.54% while nondrugs resulted in 82.67% accuracy.

PMID:
20054990
[PubMed - indexed for MEDLINE]
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