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

@article{citeulike:1341297, abstract = {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.}, address = {Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, 142432, Chernogolovka, Moscow Region, Russia, and MOLPRO Project Group, 142432, Chernogolovka, Moscow Region, Russia}, author = {Raevsky, O. A. and Trepalin, S. V. and Trepalina, H. P. and Gerasimenko, V. A. and Raevskaja, O. E. }, citeulike-article-id = {1341297}, doi = {http://dx.doi.org/10.1021/ci010097o}, journal = {J. Chem. Inf. Model.}, keywords = {chemoinformatics}, month = {May}, number = {3}, pages = {540--549}, posted-at = {2007-05-29 16:03:03}, priority = {2}, title = {SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity}, url = {http://dx.doi.org/10.1021/ci010097o}, volume = {42}, year = {2002} }

TY - JOUR ID - citeulike:1341297 L3 - citeulike-article-id:1341297 TI - SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity JF - J. Chem. Inf. Model. VL - 42 IS - 3 SP - 540 EP - 549 AD - Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, 142432, Chernogolovka, Moscow Region, Russia, and MOLPRO Project Group, 142432, Chernogolovka, Moscow Region, Russia N2 - 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. KW - chemoinformatics AU - Raevsky, OA AU - Trepalin, SV AU - Trepalina, HP AU - Gerasimenko, VA AU - Raevskaja, OE PY - 2002/05/28/ UR - http://dx.doi.org/10.1021/ci010097o ER -