Voronoi binding site models
dc.contributor.author | Crippen, Gordon M. | en_US |
dc.date.accessioned | 2006-04-28T16:49:43Z | |
dc.date.available | 2006-04-28T16:49:43Z | |
dc.date.issued | 1987-10 | en_US |
dc.identifier.citation | Crippen, Gordon M. (1987)."Voronoi binding site models." Journal of Computational Chemistry 8(7): 943-955. <http://hdl.handle.net/2027.42/38276> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/38276 | |
dc.description.abstract | A frequently occurring problem in drug design and enzymology is that the binding constants for several compounds to the same site are known, but the geometry and energetic interactions of the site are not. This paper presents in detail a novel approach to the problem which accurately but compactly represents the allowed conformation space of each ligand, accurately depicts their three-dimensional structures, and realistically allows each ligand to adopt the conformation and positioning in the site which is most favorable energetically. The investigator supplies only the ligand structures and observed binding free energies, along with a proposed site geometry. With no further assumptions about how the ligands bind and what parts of the ligands are important in determining the binding, the algorithm fits the observed binding energies without leaving outliers, predicts exactly how each of the given ligands binds in the site, and predicts the strength and mode of binding of new compounds, regardless of chemical similarity to the original set of ligands. The method is illustrated by devising a simple site that accounts for the binding of five polychlorinated biphenyls to thyroxine binding prealbumin. This model then predicts the binding energies correctly for an additional six biphenyls, and fails on one compound. | en_US |
dc.format.extent | 1252178 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 | Voronoi binding site models | 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.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/38276/1/540080703_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/jcc.540080703 | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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