Fragmental descriptors in (Q)SAR: prediction of the assignment of organic compounds to pharmacological groups using the support vector machine approach

Autor:	Igor I. Baskin, N. I. Zhokhova, E. P. Kondratovich, Nikolay S. Zefirov, Vladimir A. Palyulin
Rok vydání:	2009
Předmět:	Support vector machine Chemistry business.industry Resampling Statistical model Pattern recognition General Chemistry Artificial intelligence business Combinatorial chemistry
Zdroj:	Russian Chemical Bulletin. 58:657-662
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-009-0076-5
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f1316138369152e61fe46c0ac8fa0193 https://doi.org/10.1007/s11172-009-0076-5 Zobrazit plný text záznamu Full text from SpringerLink