Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994560718> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W1994560718 endingPage "5415" @default.
- W1994560718 startingPage "5410" @default.
- W1994560718 abstract "In a previous report, we studied the mapping ability of the spherical self-organizing map (SSOM). The original 3D structure of the active site of the β2 protein structure was well reproduced by the SSOM. To validate the geometrical transformation and the resulting molecular electrostatic potential (MEP) distribution, the molecular surfaces of 20 β2 ligands were mapped onto the protein SSOM sphere. The MEP values of the two spheres derived from the ligand and the β2 receptor protein were compared. In most cases involving potent ligands, the two spheres had a moderate negative correlation. This indicates that the SSOM approach has excellent potential to represent a complex protein surface as a simple spherical structure. In this study, we perform a quantitative structure–activity relationship (QSAR) study of caspase-3 inhibitors based on the SSOM technique. Initially, the active site of the protein structure ‘caspase-3’ was characterized by the SSOM using the MEP values. Each inhibitor was then projected onto the protein SSOM sphere and the chemical descriptors were derived from the ligand SSOM sphere. The correlation of the chemical descriptors and the inhibitory activities was investigated using the support vector regression (SVR) method. Finally, the important MEP descriptors from the final SVR model were examined. The structural requirements of caspase-3 inhibitors are discussed from the perspectives of both the ligand and protein structures." @default.
- W1994560718 created "2016-06-24" @default.
- W1994560718 creator A5054693433 @default.
- W1994560718 creator A5087461964 @default.
- W1994560718 date "2012-09-01" @default.
- W1994560718 modified "2023-10-16" @default.
- W1994560718 title "New description of protein–ligand interactions using a spherical self-organizing map" @default.
- W1994560718 cites W1977949543 @default.
- W1994560718 cites W1980047995 @default.
- W1994560718 cites W1982727795 @default.
- W1994560718 cites W1986894741 @default.
- W1994560718 cites W2017844796 @default.
- W1994560718 cites W2025262086 @default.
- W1994560718 cites W2059899216 @default.
- W1994560718 cites W2065363877 @default.
- W1994560718 cites W2067174909 @default.
- W1994560718 cites W2070661531 @default.
- W1994560718 cites W2092908668 @default.
- W1994560718 cites W2161566670 @default.
- W1994560718 cites W2169599226 @default.
- W1994560718 cites W4240255376 @default.
- W1994560718 doi "https://doi.org/10.1016/j.bmc.2012.03.041" @default.
- W1994560718 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22503362" @default.
- W1994560718 hasPublicationYear "2012" @default.
- W1994560718 type Work @default.
- W1994560718 sameAs 1994560718 @default.
- W1994560718 citedByCount "9" @default.
- W1994560718 countsByYear W19945607182013 @default.
- W1994560718 countsByYear W19945607182014 @default.
- W1994560718 countsByYear W19945607182015 @default.
- W1994560718 countsByYear W19945607182017 @default.
- W1994560718 countsByYear W19945607182019 @default.
- W1994560718 countsByYear W19945607182021 @default.
- W1994560718 crossrefType "journal-article" @default.
- W1994560718 hasAuthorship W1994560718A5054693433 @default.
- W1994560718 hasAuthorship W1994560718A5087461964 @default.
- W1994560718 hasConcept C109095088 @default.
- W1994560718 hasConcept C116569031 @default.
- W1994560718 hasConcept C121332964 @default.
- W1994560718 hasConcept C1276947 @default.
- W1994560718 hasConcept C164126121 @default.
- W1994560718 hasConcept C170493617 @default.
- W1994560718 hasConcept C181199279 @default.
- W1994560718 hasConcept C185592680 @default.
- W1994560718 hasConcept C186060115 @default.
- W1994560718 hasConcept C41183919 @default.
- W1994560718 hasConcept C47701112 @default.
- W1994560718 hasConcept C55493867 @default.
- W1994560718 hasConcept C71240020 @default.
- W1994560718 hasConcept C72422203 @default.
- W1994560718 hasConcept C86803240 @default.
- W1994560718 hasConceptScore W1994560718C109095088 @default.
- W1994560718 hasConceptScore W1994560718C116569031 @default.
- W1994560718 hasConceptScore W1994560718C121332964 @default.
- W1994560718 hasConceptScore W1994560718C1276947 @default.
- W1994560718 hasConceptScore W1994560718C164126121 @default.
- W1994560718 hasConceptScore W1994560718C170493617 @default.
- W1994560718 hasConceptScore W1994560718C181199279 @default.
- W1994560718 hasConceptScore W1994560718C185592680 @default.
- W1994560718 hasConceptScore W1994560718C186060115 @default.
- W1994560718 hasConceptScore W1994560718C41183919 @default.
- W1994560718 hasConceptScore W1994560718C47701112 @default.
- W1994560718 hasConceptScore W1994560718C55493867 @default.
- W1994560718 hasConceptScore W1994560718C71240020 @default.
- W1994560718 hasConceptScore W1994560718C72422203 @default.
- W1994560718 hasConceptScore W1994560718C86803240 @default.
- W1994560718 hasIssue "18" @default.
- W1994560718 hasLocation W19945607181 @default.
- W1994560718 hasLocation W19945607182 @default.
- W1994560718 hasOpenAccess W1994560718 @default.
- W1994560718 hasPrimaryLocation W19945607181 @default.
- W1994560718 hasRelatedWork W1546280302 @default.
- W1994560718 hasRelatedWork W1989052747 @default.
- W1994560718 hasRelatedWork W2044998300 @default.
- W1994560718 hasRelatedWork W2086694984 @default.
- W1994560718 hasRelatedWork W2126391426 @default.
- W1994560718 hasRelatedWork W2132412188 @default.
- W1994560718 hasRelatedWork W2181218334 @default.
- W1994560718 hasRelatedWork W2316580175 @default.
- W1994560718 hasRelatedWork W2557771729 @default.
- W1994560718 hasRelatedWork W4283809696 @default.
- W1994560718 hasVolume "20" @default.
- W1994560718 isParatext "false" @default.
- W1994560718 isRetracted "false" @default.
- W1994560718 magId "1994560718" @default.
- W1994560718 workType "article" @default.