VRI: 3D QSAR at variable resolution
dc.contributor.author | Crippen, Gordon M. | en_US |
dc.date.accessioned | 2006-04-19T13:45:59Z | |
dc.date.available | 2006-04-19T13:45:59Z | |
dc.date.issued | 1999-11-15 | en_US |
dc.identifier.citation | Crippen, Gordon M. (1999)."VRI: 3D QSAR at variable resolution." Journal of Computational Chemistry 20(14): 1577-1585. <http://hdl.handle.net/2027.42/34692> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/34692 | |
dc.description.abstract | VRI (Variable Resolution Invariants) is a new approach to quantitative structure–activity relations that makes use of three-dimensional features of molecules at different levels of spatial resolution as well as levels of resolution in atomic properties. These descriptors are independent of any numbering of the atoms of a molecule. They are also independent of rigid translation and rotation of a given conformer, which avoids problems with aligning different molecules or docking them with a receptor site model. Steric effects, stereospecificity, substituent effects, lipophilicity, and conformational flexibility are all dealt with in a single, natural formalism. Simple datasets can be fitted using a small number of descriptors corresponding to low-resolution descriptions of the molecules. More complicated data can require additional descriptors that recognize finer details of three-dimensional structure and physico-chemical properties. Overfitting due to the large number of descriptors is handled by partial least-squares analysis with crossvalidation. Performance in fitting and predicting is demonstrated on some simple illustrative cases, and on three standard sets of real data: steroids binding to human corticosteroid binding globulin and testosterone binding globulin, and inhibitors of dihydrofolate reductase. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1577–1585, 1999 | en_US |
dc.format.extent | 201589 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 | Chemistry | en_US |
dc.subject.other | Theoretical, Physical and Computational Chemistry | en_US |
dc.title | VRI: 3D QSAR at variable resolution | 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 48109-1065 ; College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109-1065 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/34692/1/11_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/(SICI)1096-987X(19991115)20:14<1577::AID-JCC11>3.0.CO;2-I | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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