Matches in SemOpenAlex for { <https://semopenalex.org/work/W1990836196> ?p ?o ?g. }
- W1990836196 endingPage "647" @default.
- W1990836196 startingPage "634" @default.
- W1990836196 abstract "The 5-hydroxytryptamine 1A (5-HT1A) serotonin receptor has been an attractive target for treating mood and anxiety disorders such as schizophrenia. We have developed binary classification quantitative structure-activity relationship (QSAR) models of 5-HT1A receptor binding activity using data retrieved from the PDSP Ki database. The prediction accuracy of these models was estimated by external 5-fold cross-validation as well as using an additional validation set comprising 66 structurally distinct compounds from the World of Molecular Bioactivity database. These validated models were then used to mine three major types of chemical screening libraries, i.e., drug-like libraries, GPCR targeted libraries, and diversity libraries, to identify novel computational hits. The five best hits from each class of libraries were chosen for further experimental testing in radioligand binding assays, and nine of the 15 hits were confirmed to be active experimentally with binding affinity better than 10 μM. The most active compound, Lysergol, from the diversity library showed very high binding affinity (Ki) of 2.3 nM against 5-HT1A receptor. The novel 5-HT1A actives identified with the QSAR-based virtual screening approach could be potentially developed as novel anxiolytics or potential antischizophrenic drugs." @default.
- W1990836196 created "2016-06-24" @default.
- W1990836196 creator A5007856961 @default.
- W1990836196 creator A5046787731 @default.
- W1990836196 creator A5049701126 @default.
- W1990836196 creator A5078536199 @default.
- W1990836196 creator A5082218919 @default.
- W1990836196 date "2014-02-12" @default.
- W1990836196 modified "2023-10-14" @default.
- W1990836196 title "Application of Quantitative Structure–Activity Relationship Models of 5-HT<sub>1A</sub> Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT<sub>1A</sub> Ligands" @default.
- W1990836196 cites W1499151032 @default.
- W1990836196 cites W1559072304 @default.
- W1990836196 cites W1571439140 @default.
- W1990836196 cites W1590280487 @default.
- W1990836196 cites W1934913467 @default.
- W1990836196 cites W1975147762 @default.
- W1990836196 cites W1976782762 @default.
- W1990836196 cites W1979025169 @default.
- W1990836196 cites W1979700184 @default.
- W1990836196 cites W1984471054 @default.
- W1990836196 cites W1985517071 @default.
- W1990836196 cites W1990650174 @default.
- W1990836196 cites W1992156446 @default.
- W1990836196 cites W1999389706 @default.
- W1990836196 cites W2002503643 @default.
- W1990836196 cites W2005643237 @default.
- W1990836196 cites W2030567092 @default.
- W1990836196 cites W2031484558 @default.
- W1990836196 cites W2034475831 @default.
- W1990836196 cites W2047509756 @default.
- W1990836196 cites W2049610662 @default.
- W1990836196 cites W2057069496 @default.
- W1990836196 cites W2058147526 @default.
- W1990836196 cites W2058220696 @default.
- W1990836196 cites W2070357412 @default.
- W1990836196 cites W2074681440 @default.
- W1990836196 cites W2087661061 @default.
- W1990836196 cites W2090773565 @default.
- W1990836196 cites W2095109387 @default.
- W1990836196 cites W2127339766 @default.
- W1990836196 cites W2128245586 @default.
- W1990836196 cites W2130322124 @default.
- W1990836196 cites W2133355498 @default.
- W1990836196 cites W2135732933 @default.
- W1990836196 cites W2138512826 @default.
- W1990836196 cites W2148009427 @default.
- W1990836196 cites W2153635508 @default.
- W1990836196 cites W2156305454 @default.
- W1990836196 cites W2156909104 @default.
- W1990836196 cites W2604200129 @default.
- W1990836196 cites W2911964244 @default.
- W1990836196 cites W3083540569 @default.
- W1990836196 cites W417995331 @default.
- W1990836196 cites W4292199333 @default.
- W1990836196 doi "https://doi.org/10.1021/ci400460q" @default.
- W1990836196 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3985444" @default.
- W1990836196 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24410373" @default.
- W1990836196 hasPublicationYear "2014" @default.
- W1990836196 type Work @default.
- W1990836196 sameAs 1990836196 @default.
- W1990836196 citedByCount "28" @default.
- W1990836196 countsByYear W19908361962014 @default.
- W1990836196 countsByYear W19908361962015 @default.
- W1990836196 countsByYear W19908361962016 @default.
- W1990836196 countsByYear W19908361962017 @default.
- W1990836196 countsByYear W19908361962018 @default.
- W1990836196 countsByYear W19908361962019 @default.
- W1990836196 countsByYear W19908361962020 @default.
- W1990836196 countsByYear W19908361962021 @default.
- W1990836196 countsByYear W19908361962022 @default.
- W1990836196 countsByYear W19908361962023 @default.
- W1990836196 crossrefType "journal-article" @default.
- W1990836196 hasAuthorship W1990836196A5007856961 @default.
- W1990836196 hasAuthorship W1990836196A5046787731 @default.
- W1990836196 hasAuthorship W1990836196A5049701126 @default.
- W1990836196 hasAuthorship W1990836196A5078536199 @default.
- W1990836196 hasAuthorship W1990836196A5082218919 @default.
- W1990836196 hasBestOaLocation W19908361961 @default.
- W1990836196 hasConcept C103697762 @default.
- W1990836196 hasConcept C107824862 @default.
- W1990836196 hasConcept C135285700 @default.
- W1990836196 hasConcept C164126121 @default.
- W1990836196 hasConcept C170493617 @default.
- W1990836196 hasConcept C185592680 @default.
- W1990836196 hasConcept C2775864247 @default.
- W1990836196 hasConcept C53910766 @default.
- W1990836196 hasConcept C55493867 @default.
- W1990836196 hasConcept C67847695 @default.
- W1990836196 hasConcept C70721500 @default.
- W1990836196 hasConcept C71240020 @default.
- W1990836196 hasConcept C74187038 @default.
- W1990836196 hasConcept C86803240 @default.
- W1990836196 hasConceptScore W1990836196C103697762 @default.
- W1990836196 hasConceptScore W1990836196C107824862 @default.
- W1990836196 hasConceptScore W1990836196C135285700 @default.
- W1990836196 hasConceptScore W1990836196C164126121 @default.
- W1990836196 hasConceptScore W1990836196C170493617 @default.
- W1990836196 hasConceptScore W1990836196C185592680 @default.