Matches in SemOpenAlex for { <https://semopenalex.org/work/W2001137100> ?p ?o ?g. }
- W2001137100 endingPage "3161" @default.
- W2001137100 startingPage "3153" @default.
- W2001137100 abstract "G-protein-coupled receptors (GPCRs) are a pharmaceutically important protein family because they mediate numerous physiological functions. The crystal structures of several GPCR subtypes have been determined recently, encouraging efforts to apply structure-based virtual screening (SBVS) along with ligand-based virtual screening (LBVS) to improve the hit rate of active ligands from large chemical libraries. Three-dimensional models are also necessary for GPCR targets whose structures are unknown. Current challenges include the selection of structural templates from available structurally known GPCRs to use for accurate modeling and understanding the diversity of sites recognizing distinct ligands. We have developed and validated an extended template-based modeling and evaluation method for SBVS. Models were generated using a fragmental template procedure in addition to typical template-based modeling methods. The reliability of the models was evaluated using a virtual screening test with known active ligands and decoys and the consensus of the binding mode using the protein-ligand interaction fingerprint (PLIF) derived from the results of docking simulations. This novel workflow was applied to three targets with known structures (human dopamine receptor 3, human histamine H1 receptor, and human delta opioid receptor) and to a target with an unknown structure (human serotonin 2A receptor). In each case, model structures having high ligand selectivity with consensus binding mode were generated." @default.
- W2001137100 created "2016-06-24" @default.
- W2001137100 creator A5027918582 @default.
- W2001137100 creator A5031914730 @default.
- W2001137100 date "2014-11-11" @default.
- W2001137100 modified "2023-09-27" @default.
- W2001137100 title "Extended Template-Based Modeling and Evaluation Method Using Consensus of Binding Mode of GPCRs for Virtual Screening" @default.
- W2001137100 cites W1603274157 @default.
- W2001137100 cites W1891097825 @default.
- W2001137100 cites W1969343753 @default.
- W2001137100 cites W1970613671 @default.
- W2001137100 cites W1977992545 @default.
- W2001137100 cites W1985588649 @default.
- W2001137100 cites W1986329744 @default.
- W2001137100 cites W1988037271 @default.
- W2001137100 cites W1988074381 @default.
- W2001137100 cites W1989225023 @default.
- W2001137100 cites W1993216479 @default.
- W2001137100 cites W1998273363 @default.
- W2001137100 cites W2005174659 @default.
- W2001137100 cites W2005997645 @default.
- W2001137100 cites W2007117037 @default.
- W2001137100 cites W2008073909 @default.
- W2001137100 cites W2008728387 @default.
- W2001137100 cites W2009423060 @default.
- W2001137100 cites W2013325166 @default.
- W2001137100 cites W2028645925 @default.
- W2001137100 cites W2036833206 @default.
- W2001137100 cites W2043209972 @default.
- W2001137100 cites W2048302799 @default.
- W2001137100 cites W2052029379 @default.
- W2001137100 cites W2055672066 @default.
- W2001137100 cites W2060874643 @default.
- W2001137100 cites W2065283382 @default.
- W2001137100 cites W2068487566 @default.
- W2001137100 cites W2069978572 @default.
- W2001137100 cites W2074599713 @default.
- W2001137100 cites W2078534481 @default.
- W2001137100 cites W2081912151 @default.
- W2001137100 cites W2083394907 @default.
- W2001137100 cites W2102809572 @default.
- W2001137100 cites W2104961861 @default.
- W2001137100 cites W2110252279 @default.
- W2001137100 cites W2110585820 @default.
- W2001137100 cites W2114650590 @default.
- W2001137100 cites W2119692371 @default.
- W2001137100 cites W2127760066 @default.
- W2001137100 cites W2133402952 @default.
- W2001137100 cites W2140690192 @default.
- W2001137100 cites W2146933058 @default.
- W2001137100 cites W2150934225 @default.
- W2001137100 cites W2152853006 @default.
- W2001137100 cites W2157558738 @default.
- W2001137100 cites W2159718916 @default.
- W2001137100 cites W2176516200 @default.
- W2001137100 doi "https://doi.org/10.1021/ci500499j" @default.
- W2001137100 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25350693" @default.
- W2001137100 hasPublicationYear "2014" @default.
- W2001137100 type Work @default.
- W2001137100 sameAs 2001137100 @default.
- W2001137100 citedByCount "11" @default.
- W2001137100 countsByYear W20011371002015 @default.
- W2001137100 countsByYear W20011371002016 @default.
- W2001137100 countsByYear W20011371002017 @default.
- W2001137100 countsByYear W20011371002018 @default.
- W2001137100 countsByYear W20011371002019 @default.
- W2001137100 countsByYear W20011371002020 @default.
- W2001137100 crossrefType "journal-article" @default.
- W2001137100 hasAuthorship W2001137100A5027918582 @default.
- W2001137100 hasAuthorship W2001137100A5031914730 @default.
- W2001137100 hasConcept C103697762 @default.
- W2001137100 hasConcept C135285700 @default.
- W2001137100 hasConcept C159110408 @default.
- W2001137100 hasConcept C170493617 @default.
- W2001137100 hasConcept C185592680 @default.
- W2001137100 hasConcept C199360897 @default.
- W2001137100 hasConcept C41008148 @default.
- W2001137100 hasConcept C41685203 @default.
- W2001137100 hasConcept C55493867 @default.
- W2001137100 hasConcept C60644358 @default.
- W2001137100 hasConcept C70721500 @default.
- W2001137100 hasConcept C71924100 @default.
- W2001137100 hasConcept C74187038 @default.
- W2001137100 hasConcept C82714645 @default.
- W2001137100 hasConcept C86803240 @default.
- W2001137100 hasConceptScore W2001137100C103697762 @default.
- W2001137100 hasConceptScore W2001137100C135285700 @default.
- W2001137100 hasConceptScore W2001137100C159110408 @default.
- W2001137100 hasConceptScore W2001137100C170493617 @default.
- W2001137100 hasConceptScore W2001137100C185592680 @default.
- W2001137100 hasConceptScore W2001137100C199360897 @default.
- W2001137100 hasConceptScore W2001137100C41008148 @default.
- W2001137100 hasConceptScore W2001137100C41685203 @default.
- W2001137100 hasConceptScore W2001137100C55493867 @default.
- W2001137100 hasConceptScore W2001137100C60644358 @default.
- W2001137100 hasConceptScore W2001137100C70721500 @default.
- W2001137100 hasConceptScore W2001137100C71924100 @default.
- W2001137100 hasConceptScore W2001137100C74187038 @default.