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Descriptor selection in QSAR typically relies on a set of upfront working hypotheses in order to boil down the initial descriptor set to a tractable size. Stepwise regression, computationally cheap(More)
This paper is devoted to computer-aided design of new extractants of the uranyl cation involving three main steps: (i) a QSPR study, (ii) generation and screening of a virtual combinatorial library,(More)
Substructural molecular fragments (SMF) method [Solov'ev, V. P.; Varnek, A.; Wipff, G. J. Chem. Inf. Comput. Sci. 2000, 40, 847-858] was applied to assess anti-HIV activity for large data sets for(More)