SLIPPER-2001 − Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity

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,...

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Published in:Journal of Chemical Information and Computer Sciences 2002-05, Vol.42 (3), p.540-549
Main Authors: Raevsky, Oleg A, Trepalin, Sergey V, Trepalina, Helen P, Gerasimenko, Vadim A, Raevskaja, Olga E
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cited_by cdi_FETCH-LOGICAL-a349t-fcd33c6159d7b60836e81a722b28798cfa6839dd01f827c8fe0dbd17707cc0cd3
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container_title Journal of Chemical Information and Computer Sciences
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creator Raevsky, Oleg A
Trepalin, Sergey V
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Gerasimenko, Vadim A
Raevskaja, Olga E
description 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.
doi_str_mv 10.1021/ci010097o
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title SLIPPER-2001 − Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity
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