Molecular Lipophilicity Calculations of Chemically Heterogeneous Chemicals and Drugs on the Basis of Structural Similarity and Physicochemical Parameters

References

• Hansch , C. and Leo , A. J. 1995 . Exploring QSAR, Fundamental and Applications in Chemistry and Biology , 557 Washington, D.C. : American Chemical Society .
   Google Scholar
• Cronin , M. T. D. and Dearden , J. C. 1995 . Prediction of aquatic toxicity . Quant. Struct.- Act. Relat. , 14 : 1 – 7 .
   Web of Science ®Google Scholar
• Cronin , M. T. D. and Dearden , J. C. 1995 . Prediction of acute mammalian toxicity and interspecies correlations . Quant. Struct.-Act. Relat. , 14 : 117 – 120 .
   Google Scholar
• van de Waterbeemd , H. and Mannhold , R. 1996 . Programs and methods for calculation of log P-values . Quant. Struct.-Act. Relat. , 15 : 410 – 412 .
   Google Scholar
• Devillers , J. 1999 . Calculation of octanol/water partition coefficients for pesticides. A comparative study . SAR QSAR Environ. Res. , 30 : 249 – 262 .
   Google Scholar
• Mannhold , R. , Rekker , R. F. , Dross , K. , Bijloo , G. and de Vries , G. 1998 . An updating of the hydrophobic fragmental constant approach . Quant. Struct.-Act. Retat. , 17 : 517 – 536 .
   Google Scholar
• Schaper , K.-J. and Samitier , M. L. R. 1997 . Calculation of octanol/water coefficients (log P) using artificial neural networks and connection matrices . Quant. Struct.-Act. Relat. , 16 : 224 – 230 .
   Google Scholar
• van de Waterbeemd , H. and Testa , B. 1987 . “ The parametrization of lipophilicity and other structural properties in drug design. ” . In Advances in Drug Research , Edited by: Testa , B. Vol. 16 , 87 – 227 . New York : Academic press .
   Google Scholar
• El Tayar , N. and Testa , B. 1993 . “ Polar intermolecular interactions encoded in partition coefficients and their interest in QSAR. ” . In Trends in QSAR and Molecular Modelling , Edited by: Wermuth , C. G. 101 – 108 . Leiden : ESCOM .
   Google Scholar
• Raevsky , O. A. , Schaper , K.-J. and Seydel , J. K. 1995 . H-bond contribution to octanol-water partition coefficients of polar compounds . Quant. Struct.-Act. Relat. , 14 : 433 – 436 .
   Web of Science ®Google Scholar
• Raevsky , O. A. 1997 . Quantification of non-covalent interactions on the basis of the thermodynamic hydrogen bond parameters . J. Phys. Org. Chem. , 10 : 405 – 413 .
   Google Scholar
• Raevsky , O. A. 1997 . “ Hydrogen bond strength estimation by means of HYBOT. ” . In Computer-Assisted Lead Finding and Optimization , Edited by: van de Waterbeemd , H. , Testa , B. and Folkers , G. 367 – 378 . Basel : Verlag Helvetica Chimica Acta .
   Google Scholar
• Raevsky , O. A. , Schaper , K.-J. , van de Waterbeemd , H. and McFarland , J. W. 2000 . “ Hydrogen bond contributions to properties and activities of chemicals and drugs. ” . In Molecular Modeling and Prediction of Bioactivity , Edited by: Gundertofte , K. and Jörgensen , F. S. 221 – 227 . New York : Kluwer Academic/Plenum Publishers .
   Google Scholar
• Raevsky , O. A. , Trepalina , E. P. and Trepalin , S. V. 2000 . SLIPPER-A new program for water solubility, lipophilicity and permeability prediction . ibid , : 489 – 490 .
   Google Scholar
• Dearden , J. C. , Cronin , M. T. D. , Zhao , Y.-H. and Raevsky , O. A. 2000 . QSAR studies of compounds acting by polar and non-polar narcosis: An examination of the role of polarizability and hydrogen bonding . Quant. Struct.-Act. Relat. , 19 : 3 – 9 .
   Web of Science ®Google Scholar
• Mannhold , R. and Dross , K. 1996 . Calculation procedures for molecular lipophilicity: A comparative study . Quant. Struct.-Act. Relat. , 15 : 403 – 409 .
   Web of Science ®Google Scholar
• Raevsky , O. A. , Grigor'ev , Ju. V. and Trepalin , S. V. Patent No. 990090 (26.02.99) . 1999 . Russian State Patent and Trade Mark Department, commercially available version: http://www.ibmh.msk.su/qsar/molpro and [email protected] (for USA and Canada) and [email protected] (UK).
   Google Scholar
• Gerasimenko , V. A. , Trepalin , S. V. and Raevsky , O. A. 2000 . “ MOLDIVS-A new program for molecular similarity and diversity calculations. ” . In Molecular Modeling and Prediction of Bioactivity , Edited by: Gundertofte , K. and Jörgensen , F. S. 423 – 424 . New York : Kluwer Academic/ Plenum Publishers .
   Google Scholar
• Raevsky , O. A. , Gerasimenko , V. A. and Trepalin , S. V. Patent No. 990093 (26.02.99) . 1999 . Russian State Patent and Trade Mark Department, commercially available version: http://www.ibmh.msk.su/qsar/molpro.
   Google Scholar
• Wold , S. , Dunn , W. J. III and Hellberg , S. 1984 . “ Pattern recognition as a tool for Drug Design. ” . In Drug Design: Fact or Fantasy , Edited by: Jolles , G. and Woldridge , K. 95 – 117 . London : Academic Press .
   Google Scholar
• Raevsky , O. A. , Sapegin , A. and Zefirov , N. S. 1995 . Discrete-regression model . Quant. Struct.-Act. Relat. , 15 : 403 – 409 .
   Google Scholar
• Rouvray , D. H. 1995 . Similarity in Chemistry: Past, Present and Future . Topics in Current Chem. , 173 : 1 – 30 .
   Google Scholar
• Kubinyi , H. 1997 . “ A general view on similarity and QSAR studies Computer-Assisted Lead Finding and Optimization ” . Edited by: van de Waterbeemd , H. , Testa , B. and Folkers , G. 7 – 28 . Basel : erlag Helvetica Chimica Acta .
   Google Scholar
• Willett , P. , Barnard , J. M. and Downs , G. M. 1998 . Chemical similarity searching (Review) . J. Chem. Inf. Comput. Sci. , 38 : 983 – 996 .
   Google Scholar
• Filimonov , D. , Poroikov , V. , Borodina , Y. and Glorizova , T. 1999 . Chemical similarity assessment through multilevel neighborhoods of atoms. Definition and comparizon with the other descriptors . J. Chem. Inf. Comput. Sci. , 39 : 666 – 670 .
   Google Scholar
• Basak , S. C. and Grunwald , G. D. 1995 . Tolerance space and molecular similarity . SAR QSAR Environ. Res. , 3 : 265 – 277 .
   PubMedGoogle Scholar