FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2123383724> ?p ?o ?g. }

• W2123383724 endingPage "22" @default.
• W2123383724 startingPage "17" @default.
• W2123383724 abstract "The quantitative influence of the choice of energy evaluation method used in the geometry optimization step prior to the calculation of molecular descriptors in QSAR and QSPR models was investigated. A total of 11 energy evaluation methods on three molecular datasets (toxicological compounds, aromatic compounds and PPARgamma agonists) were studied. The methods employed were: MMFF94 s, MM3* with epsilon(r) (relative dielectric constant) = 1, MM3* with epsilon(r) = 80, AM1, PM3, HF/STO-3G, HF/6-31G, HF/6-31G(d,p), B3LYP/STO-3G, B3LYP/6-31G, and B3LYP/6-31G(d,p). The 3D-descriptors used in the QSAR/QSPR models were calculated with commercially available molecular descriptor programs primarily directed toward pharmaceutical research. In order to evaluate the uncertainties involved in the QSAR/QSPR predictions bootstrapping was used to validate all models using 1,000 drawings for each data set. The scale free error-term, q(2), was used to compare the relative quality of the models resulting from different optimization methods on the same set of molecules. Depending on the dataset, the average 0.632 bootstrap estimated q(2) varies from 0.55 to 0.57 for the toxicological compounds, from 0.58 to 0.62 for the aromatic compounds, and from 0.69 to 0.75 for the PPARgamma agonists. The B3LYP/6-31G(d,p) provided the best overall results, albeit the increase in q(2) was small in all cases. The results clearly indicate that the choice of the energy evaluation method has very limited impact. This study suggests that QSAR or QSPR studies might benefit from the choice of a rapid optimization method with little or no loss in model accuracy." @default.
• W2123383724 created "2016-06-24" @default.
• W2123383724 creator A5007037297 @default.
• W2123383724 creator A5035519916 @default.
• W2123383724 creator A5078601309 @default.
• W2123383724 date "2009-11-27" @default.
• W2123383724 modified "2023-10-12" @default.
• W2123383724 title "How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models" @default.
• W2123383724 cites W17944005 @default.
• W2123383724 cites W1978026614 @default.
• W2123383724 cites W1988636074 @default.
• W2123383724 cites W1989460141 @default.
• W2123383724 cites W2002339824 @default.
• W2123383724 cites W2004076168 @default.
• W2123383724 cites W2006787354 @default.
• W2123383724 cites W2011079470 @default.
• W2123383724 cites W2012231377 @default.
• W2123383724 cites W2012540065 @default.
• W2123383724 cites W2023271753 @default.
• W2123383724 cites W2029640358 @default.
• W2123383724 cites W2030892568 @default.
• W2123383724 cites W2038533471 @default.
• W2123383724 cites W2046412723 @default.
• W2123383724 cites W2046837615 @default.
• W2123383724 cites W2051707493 @default.
• W2123383724 cites W2058363175 @default.
• W2123383724 cites W2062294426 @default.
• W2123383724 cites W2071579644 @default.
• W2123383724 cites W2075662351 @default.
• W2123383724 cites W2075699675 @default.
• W2123383724 cites W2077973224 @default.
• W2123383724 cites W2081336454 @default.
• W2123383724 cites W2094642658 @default.
• W2123383724 cites W2095305777 @default.
• W2123383724 cites W2104676838 @default.
• W2123383724 cites W2105497964 @default.
• W2123383724 cites W2120436453 @default.
• W2123383724 cites W2127336290 @default.
• W2123383724 cites W2139916893 @default.
• W2123383724 cites W2143981217 @default.
• W2123383724 cites W2147571602 @default.
• W2123383724 cites W2148284063 @default.
• W2123383724 cites W2151928558 @default.
• W2123383724 cites W2152629484 @default.
• W2123383724 cites W2162789008 @default.
• W2123383724 doi "https://doi.org/10.1007/s10822-009-9308-x" @default.
• W2123383724 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19943083" @default.
• W2123383724 hasPublicationYear "2009" @default.
• W2123383724 type Work @default.
• W2123383724 sameAs 2123383724 @default.
• W2123383724 citedByCount "9" @default.
• W2123383724 countsByYear W21233837242012 @default.
• W2123383724 countsByYear W21233837242015 @default.
• W2123383724 countsByYear W21233837242016 @default.
• W2123383724 countsByYear W21233837242017 @default.
• W2123383724 crossrefType "journal-article" @default.
• W2123383724 hasAuthorship W2123383724A5007037297 @default.
• W2123383724 hasAuthorship W2123383724A5035519916 @default.
• W2123383724 hasAuthorship W2123383724A5078601309 @default.
• W2123383724 hasBestOaLocation W21233837242 @default.
• W2123383724 hasConcept C107908354 @default.
• W2123383724 hasConcept C147597530 @default.
• W2123383724 hasConcept C149782125 @default.
• W2123383724 hasConcept C164126121 @default.
• W2123383724 hasConcept C164923092 @default.
• W2123383724 hasConcept C185592680 @default.
• W2123383724 hasConcept C186060115 @default.
• W2123383724 hasConcept C207609745 @default.
• W2123383724 hasConcept C33923547 @default.
• W2123383724 hasConcept C71240020 @default.
• W2123383724 hasConcept C86803240 @default.
• W2123383724 hasConceptScore W2123383724C107908354 @default.
• W2123383724 hasConceptScore W2123383724C147597530 @default.
• W2123383724 hasConceptScore W2123383724C149782125 @default.
• W2123383724 hasConceptScore W2123383724C164126121 @default.
• W2123383724 hasConceptScore W2123383724C164923092 @default.
• W2123383724 hasConceptScore W2123383724C185592680 @default.
• W2123383724 hasConceptScore W2123383724C186060115 @default.
• W2123383724 hasConceptScore W2123383724C207609745 @default.
• W2123383724 hasConceptScore W2123383724C33923547 @default.
• W2123383724 hasConceptScore W2123383724C71240020 @default.
• W2123383724 hasConceptScore W2123383724C86803240 @default.
• W2123383724 hasIssue "1" @default.
• W2123383724 hasLocation W21233837241 @default.
• W2123383724 hasLocation W21233837242 @default.
• W2123383724 hasLocation W21233837243 @default.
• W2123383724 hasOpenAccess W2123383724 @default.
• W2123383724 hasPrimaryLocation W21233837241 @default.
• W2123383724 hasRelatedWork W1983433421 @default.
• W2123383724 hasRelatedWork W2022759178 @default.
• W2123383724 hasRelatedWork W2026843845 @default.
• W2123383724 hasRelatedWork W2044484119 @default.
• W2123383724 hasRelatedWork W2223094106 @default.
• W2123383724 hasRelatedWork W2325795844 @default.
• W2123383724 hasRelatedWork W2715034070 @default.
• W2123383724 hasRelatedWork W2753230657 @default.
• W2123383724 hasRelatedWork W2795174043 @default.
• W2123383724 hasRelatedWork W2989895827 @default.

• next