Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
dc.contributor.author | Ghose, Arup K. | en_US |
dc.contributor.author | Crippen, Gordon M. | en_US |
dc.date.accessioned | 2006-04-28T16:49:37Z | |
dc.date.available | 2006-04-28T16:49:37Z | |
dc.date.issued | 1986-08 | en_US |
dc.identifier.citation | Ghose, Arup K.; Crippen, Gordon M. (1986)."Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity." Journal of Computational Chemistry 7(4): 565-577. <http://hdl.handle.net/2027.42/38274> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/38274 | |
dc.description.abstract | Earlier we showed (A. K. Ghose and G. M. Crippen, J. Med. Chem. , 28, 333, 1985) the necessity of atomic physicochemical parameters in three-dimensional receptor mapping. Here we derive more refined and widely applicable hydrophobicity parameters. Carbon, hydrogen, oxygen, nitrogen, sulfur, and halogens are classified into 110 atom types. Among these, the hydrophobic contributions of 90 atom types have been evaluated from the log P (water-octanol) values of 494 molecules, using the additive model and leastsquares technique. It gave a standard deviation of 0.347, a correlation coefficient of 0.962, and an explained variance of 0.908. These atomic values were used to predict the log P values of 69 compounds. The predicted values showed a standard deviation of 0.404 and a correlation coefficient of 0.896. This work has been compared with more conventional approaches. | en_US |
dc.format.extent | 1109353 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | John Wiley & Sons, Inc. | en_US |
dc.subject.other | Computational Chemistry and Molecular Modeling | en_US |
dc.subject.other | Biochemistry | en_US |
dc.title | Atomic Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure-Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/38274/1/540070419_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/jcc.540070419 | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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