PREDICTION OF BIOLOGICAL ACTIVITY SPECTRA OF ORGANIC COMPOUNDS USING WEB-RESOURCE PASS ONLINE

Abstract

A free-access web resource PASS Online is presented which is used to predict biological activity spectra of organic compounds from their structure formulas, featuring more than 4 thousand biological activity types and prediction accuracy above 95% (http://www.way2drug.com/passonline). The prediction is carried out using a training set containing information about structure and biological activity of more than 300 thousand organic comnpounds. The possibilities and limitations of the approach used are described, and recommendations are given as to the interpretation of the prediction results. Examples are given of real cases where the PASS Online web resource has been used with the aim of prioritizing chemical syntheses and biological tests on the basis of the predictions. The prospects are considered of the use of PASS Online as an internet platform for joint projects by academic scientists aimed towards the search and development of new pharmacologicaly active substances.

How to Cite
Filimonov, D. A.; Lagunin, A. A.; Gloriozova, T. A.; Rudik, A. V.; Druzhilovskii, D. S.; Pogodin, P. V.; Poroikov, V. V. Chem. Heterocycl. Compd. 2014, 50, 444. [Khim. Geterotsikl. Soedin. 2014, 483.]

For this article in the English edition see DOI 10.1007/s10593-014-1496-1