Matches in SemOpenAlex for { <https://semopenalex.org/work/W2080500036> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2080500036 endingPage "842" @default.
- W2080500036 startingPage "837" @default.
- W2080500036 abstract "It is well appreciated that the results of ligand-based virtual screening (LBVS) are much influenced by methodological details, given the generally strong compound class dependence of LBVS methods. It is less well understood to what extent structure-activity relationship (SAR) characteristics might influence the outcome of LBVS. We have assessed the hypothesis that the success of prospective LBVS depends on the SAR tolerance of screening targets, in addition to methodological aspects. In this context, SAR tolerance is rationalized as the ability of a target protein to specifically interact with series of structurally diverse active compounds. In compound data sets, SAR tolerance articulates itself as SAR continuity, i.e., the presence of structurally diverse compounds having similar potency. In order to analyze the role of SAR tolerance for LBVS, activity landscape representations of compounds active against 16 different target proteins were generated for which successful LBVS applications were reported. In all instances, the activity landscapes of known active compounds contained multiple regions of local SAR continuity. When analyzing the location of newly identified LBVS hits and their SAR environments, we found that these hits almost exclusively mapped to regions of distinct local SAR continuity. Taken together, these findings indicate the presence of a close link between SAR tolerance at the target level, SAR continuity at the ligand level, and the probability of LBVS success." @default.
- W2080500036 created "2016-06-24" @default.
- W2080500036 creator A5027091309 @default.
- W2080500036 creator A5039926688 @default.
- W2080500036 creator A5040106421 @default.
- W2080500036 creator A5089699813 @default.
- W2080500036 date "2011-03-25" @default.
- W2080500036 modified "2023-09-23" @default.
- W2080500036 title "Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening" @default.
- W2080500036 cites W1988037271 @default.
- W2080500036 cites W1991229330 @default.
- W2080500036 cites W1995246269 @default.
- W2080500036 cites W2011773299 @default.
- W2080500036 cites W2026921555 @default.
- W2080500036 cites W2028265816 @default.
- W2080500036 cites W2034541070 @default.
- W2080500036 cites W2038984169 @default.
- W2080500036 cites W2042007894 @default.
- W2080500036 cites W2042202064 @default.
- W2080500036 cites W2056881083 @default.
- W2080500036 cites W2075132172 @default.
- W2080500036 cites W2076046096 @default.
- W2080500036 cites W2081595885 @default.
- W2080500036 cites W2091146867 @default.
- W2080500036 cites W2092157244 @default.
- W2080500036 cites W2092419121 @default.
- W2080500036 cites W2094120299 @default.
- W2080500036 cites W2096864392 @default.
- W2080500036 cites W2098935621 @default.
- W2080500036 cites W2131397686 @default.
- W2080500036 cites W2142369061 @default.
- W2080500036 cites W2167482691 @default.
- W2080500036 cites W2174592592 @default.
- W2080500036 cites W2330150548 @default.
- W2080500036 cites W2554073607 @default.
- W2080500036 doi "https://doi.org/10.1021/ci200064c" @default.
- W2080500036 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21438544" @default.
- W2080500036 hasPublicationYear "2011" @default.
- W2080500036 type Work @default.
- W2080500036 sameAs 2080500036 @default.
- W2080500036 citedByCount "3" @default.
- W2080500036 countsByYear W20805000362013 @default.
- W2080500036 countsByYear W20805000362014 @default.
- W2080500036 crossrefType "journal-article" @default.
- W2080500036 hasAuthorship W2080500036A5027091309 @default.
- W2080500036 hasAuthorship W2080500036A5039926688 @default.
- W2080500036 hasAuthorship W2080500036A5040106421 @default.
- W2080500036 hasAuthorship W2080500036A5089699813 @default.
- W2080500036 hasConcept C103697762 @default.
- W2080500036 hasConcept C116569031 @default.
- W2080500036 hasConcept C151730666 @default.
- W2080500036 hasConcept C154945302 @default.
- W2080500036 hasConcept C170493617 @default.
- W2080500036 hasConcept C185592680 @default.
- W2080500036 hasConcept C2777212361 @default.
- W2080500036 hasConcept C2779343474 @default.
- W2080500036 hasConcept C41008148 @default.
- W2080500036 hasConcept C55493867 @default.
- W2080500036 hasConcept C70721500 @default.
- W2080500036 hasConcept C74187038 @default.
- W2080500036 hasConcept C86803240 @default.
- W2080500036 hasConceptScore W2080500036C103697762 @default.
- W2080500036 hasConceptScore W2080500036C116569031 @default.
- W2080500036 hasConceptScore W2080500036C151730666 @default.
- W2080500036 hasConceptScore W2080500036C154945302 @default.
- W2080500036 hasConceptScore W2080500036C170493617 @default.
- W2080500036 hasConceptScore W2080500036C185592680 @default.
- W2080500036 hasConceptScore W2080500036C2777212361 @default.
- W2080500036 hasConceptScore W2080500036C2779343474 @default.
- W2080500036 hasConceptScore W2080500036C41008148 @default.
- W2080500036 hasConceptScore W2080500036C55493867 @default.
- W2080500036 hasConceptScore W2080500036C70721500 @default.
- W2080500036 hasConceptScore W2080500036C74187038 @default.
- W2080500036 hasConceptScore W2080500036C86803240 @default.
- W2080500036 hasIssue "4" @default.
- W2080500036 hasLocation W20805000361 @default.
- W2080500036 hasLocation W20805000362 @default.
- W2080500036 hasOpenAccess W2080500036 @default.
- W2080500036 hasPrimaryLocation W20805000361 @default.
- W2080500036 hasRelatedWork W120026478 @default.
- W2080500036 hasRelatedWork W1980377213 @default.
- W2080500036 hasRelatedWork W2078474275 @default.
- W2080500036 hasRelatedWork W2372895414 @default.
- W2080500036 hasRelatedWork W2393217312 @default.
- W2080500036 hasRelatedWork W2739417245 @default.
- W2080500036 hasRelatedWork W2748952813 @default.
- W2080500036 hasRelatedWork W2899084033 @default.
- W2080500036 hasRelatedWork W2928062689 @default.
- W2080500036 hasRelatedWork W2952244581 @default.
- W2080500036 hasVolume "51" @default.
- W2080500036 isParatext "false" @default.
- W2080500036 isRetracted "false" @default.
- W2080500036 magId "2080500036" @default.
- W2080500036 workType "article" @default.