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A Binary Ant Colony Optimization Classifier for Molecular Activities
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 973987
Author(s) Hammann, Felix; Suenderhauf, Claudia; Huwyler, Jörg
Author(s) at UniBasel Huwyler, Jörg
Hammann, Felix
Sünderhauf, Claudia
Year 2011
Title A Binary Ant Colony Optimization Classifier for Molecular Activities
Journal Journal of Chemical Information and Modeling
Volume 51
Number 10
Pages / Article-Number 2690-6
Abstract

Chemical fingerprints encode the presence or absence of molecular features and are available in many large databases. Using a variation of the Ant Colony Optimization (ACO) paradigm, we describe a binary classifier based on feature selection from fingerprints. We discuss the algorithm and possible cross-validation procedures. As a real-world example, we use our algorithm to analyze a Plasmodium falciparum inhibition assay and contrast its performance with other machine learning paradigms in use today (decision tree induction, random forests, support vector machines, artificial neural networks). Our algorithm matches established paradigms in predictive power, yet supplies the medicinal chemist and basic researcher with easily interpretable results. Furthermore, models generated with our paradigm are easy to implement and can complement virtual screenings by additionally exploiting the precalculated fingerprint information.

Publisher American Chemical Society
ISSN/ISBN 0095-2338
URL http://www.ncbi.nlm.nih.gov/pubmed/21854036
edoc-URL http://edoc.unibas.ch/dok/A5849088
Full Text on edoc No
Digital Object Identifier DOI 10.1021/ci200186m
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/21854036
ISI-Number WOS:000296044200022
Document type (ISI) Journal Article
 
   

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