Journal
RUSSIAN CHEMICAL BULLETIN
Volume 58, Issue 4, Pages 657-662Publisher
SPRINGER
DOI: 10.1007/s11172-009-0076-5
Keywords
structure-activity model; pharmacological group; organic compounds; fragmental approach; fragmental descriptors; support vector machine
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The structure-activity classification models for prediction of the assignment of organic compounds to 40 pharmacological groups were constructed in the framework of the fragmental approach using the support vector machine technique, the Platt-Wu probabilistic model, and resampling procedure. The models constructed allow one to predict possible types of the side pharmacological effects of drugs.
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