Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands
dc.contributor.author | Mancera, Ricardo | |
dc.contributor.author | Garcia-Sosa, A. | |
dc.contributor.author | Firth-Clark, S. | |
dc.date.accessioned | 2017-01-30T12:08:14Z | |
dc.date.available | 2017-01-30T12:08:14Z | |
dc.date.created | 2008-11-12T23:24:53Z | |
dc.date.issued | 2005 | |
dc.identifier.citation | Mancera, Ricardo and Garcia-Sosa, Alfonso T. and Firth-Clark, Stuart. 2005. Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands. Journal of Chemical Information and Modeling. 45 (3): 624-633. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/18506 | |
dc.identifier.doi | 10.1021/ci049694b | |
dc.description.abstract |
Different strategies for the in silico generation of ligand molecules in the binding site of poly(ADP-ribose)-polymerase (PARP) were studied in order to observe the effect of the targeting and displacement of tightly bound water molecules. Several molecular scaffolds were identified as having better interactions in the binding site when targeting one or two tightly bound water molecules in the NAD binding site. Energy calculations were conducted in order to assess the ligand-protein and ligand-water-protein interactions of different functional groups of the generated ligands. These calculations were used to evaluate the energetic consequences of the presence of tightly bound water molecules and to identify those that contribute favorably to the binding of ligands. | |
dc.publisher | American Chemical Society | |
dc.subject | water | |
dc.subject | PARP | |
dc.subject | hydration | |
dc.subject | drug design | |
dc.subject | ligand-protein interactions | |
dc.title | Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands | |
dc.type | Journal Article | |
dcterms.source.volume | 45 | |
dcterms.source.startPage | 624 | |
dcterms.source.endPage | 633 | |
dcterms.source.title | Journal of Chemical Information and Modeling | |
curtin.identifier | EPR-669 | |
curtin.accessStatus | Fulltext not available | |
curtin.faculty | Division of Health Sciences | |
curtin.faculty | School of Pharmacy |