SLIPPER-2001 -- software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity

  • J Chem Inf Comput Sci. 2002 May-Jun;42(3):540-9. doi: 10.1021/ci010097o.
Oleg A Raevsky  1 ,  Sergey V Trepalin ,  Helen P Trepalina ,  Vadim A Gerasimenko ,  Olga E Raevskaja
Affiliations
  • 1. Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, 142432, Chernogolovka, Moscow Region, Russia. [email protected]
PMID: 12086512 DOI: 10.1021/ci010097o
Abstract

A new approach for predicting the lipophilicity (log P), solubility (log Sw), and oral absorption of drugs in humans (FA) is described. It is based on structural and physicochemical similarity and is realized in the software program SLIPPER-2001. Calculated and experimental values of log P, log Sw, and FA for 42 drugs were used to demonstrate the predictive power of the program. Reliable results were obtained for simple compounds, for complex chemicals, and for drugs. Thus, the principle of "similar compounds display similar properties" together with estimating incremental changes in properties by using differences in physicochemical parameters results in "structure - property " predictive models even in the absence of a precise understanding of the mechanisms involved.

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