Matches in SemOpenAlex for { <https://semopenalex.org/work/W2048581104> ?p ?o ?g. }
- W2048581104 endingPage "943" @default.
- W2048581104 startingPage "933" @default.
- W2048581104 abstract "The serotonin (5-hydroxytryptamine, 5-HT) transporter (SERT) plays an essential role in the termination of serotonergic neurotransmission by removing 5-HT from the synaptic cleft into the presynaptic neuron. It is also of pharmacological importance being targeted by antidepressants and psychostimulant drugs. Here, five commercial databases containing approximately 3.24 million drug-like compounds have been screened using a combination of two-dimensional (2D) fingerprint-based and three-dimensional (3D) pharmacophore-based screening and flexible docking into multiple conformations of the binding pocket detected in an outward-open SERT homology model. Following virtual screening (VS), selected compounds were evaluated using in vitro screening and full binding assays and an in silico hit-to-lead (H2L) screening was performed to obtain analogues of the identified compounds. Using this multistep VS/H2L approach, 74 active compounds, 46 of which had Ki values of ≤1000 nM, belonging to 16 structural classes, have been identified, and multiple compounds share no structural resemblance with known SERT binders." @default.
- W2048581104 created "2016-06-24" @default.
- W2048581104 creator A5004550798 @default.
- W2048581104 creator A5010055471 @default.
- W2048581104 creator A5020144569 @default.
- W2048581104 creator A5020184490 @default.
- W2048581104 creator A5025399512 @default.
- W2048581104 creator A5035403793 @default.
- W2048581104 creator A5044015773 @default.
- W2048581104 creator A5060635863 @default.
- W2048581104 creator A5060640473 @default.
- W2048581104 creator A5064101943 @default.
- W2048581104 creator A5069966276 @default.
- W2048581104 creator A5088932825 @default.
- W2048581104 date "2014-02-26" @default.
- W2048581104 modified "2023-10-17" @default.
- W2048581104 title "Identification of Novel Serotonin Transporter Compounds by Virtual Screening" @default.
- W2048581104 cites W149738019 @default.
- W2048581104 cites W1506737211 @default.
- W2048581104 cites W1867249393 @default.
- W2048581104 cites W1969206393 @default.
- W2048581104 cites W1970870670 @default.
- W2048581104 cites W1972632823 @default.
- W2048581104 cites W1977371069 @default.
- W2048581104 cites W1980843573 @default.
- W2048581104 cites W1982053398 @default.
- W2048581104 cites W1982240205 @default.
- W2048581104 cites W1982970909 @default.
- W2048581104 cites W1983636667 @default.
- W2048581104 cites W1985176332 @default.
- W2048581104 cites W1990273816 @default.
- W2048581104 cites W1990924548 @default.
- W2048581104 cites W1992041755 @default.
- W2048581104 cites W1995593325 @default.
- W2048581104 cites W2001397838 @default.
- W2048581104 cites W2004289526 @default.
- W2048581104 cites W2005072000 @default.
- W2048581104 cites W2009818941 @default.
- W2048581104 cites W2011602746 @default.
- W2048581104 cites W2012969029 @default.
- W2048581104 cites W2016836376 @default.
- W2048581104 cites W2018008180 @default.
- W2048581104 cites W2018772800 @default.
- W2048581104 cites W2019115882 @default.
- W2048581104 cites W2020717114 @default.
- W2048581104 cites W2021317870 @default.
- W2048581104 cites W2023867754 @default.
- W2048581104 cites W2025610812 @default.
- W2048581104 cites W2027638447 @default.
- W2048581104 cites W2029087609 @default.
- W2048581104 cites W2030224254 @default.
- W2048581104 cites W2035833733 @default.
- W2048581104 cites W2038542598 @default.
- W2048581104 cites W2039047003 @default.
- W2048581104 cites W2042285022 @default.
- W2048581104 cites W2044160244 @default.
- W2048581104 cites W2046376309 @default.
- W2048581104 cites W2051057494 @default.
- W2048581104 cites W2060754823 @default.
- W2048581104 cites W2066143642 @default.
- W2048581104 cites W2066259991 @default.
- W2048581104 cites W2074631079 @default.
- W2048581104 cites W2075132172 @default.
- W2048581104 cites W2077114751 @default.
- W2048581104 cites W2080484383 @default.
- W2048581104 cites W2084290194 @default.
- W2048581104 cites W2091260123 @default.
- W2048581104 cites W2096242757 @default.
- W2048581104 cites W2096541451 @default.
- W2048581104 cites W2098985183 @default.
- W2048581104 cites W2104622728 @default.
- W2048581104 cites W2105649494 @default.
- W2048581104 cites W2127290087 @default.
- W2048581104 cites W2131082252 @default.
- W2048581104 cites W2135732933 @default.
- W2048581104 cites W2144944670 @default.
- W2048581104 cites W2157004511 @default.
- W2048581104 cites W2161607365 @default.
- W2048581104 cites W2171043072 @default.
- W2048581104 cites W2172163321 @default.
- W2048581104 cites W2173511532 @default.
- W2048581104 cites W2176516200 @default.
- W2048581104 cites W2314428280 @default.
- W2048581104 cites W2318311899 @default.
- W2048581104 cites W2416986024 @default.
- W2048581104 doi "https://doi.org/10.1021/ci400742s" @default.
- W2048581104 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3982395" @default.
- W2048581104 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24521202" @default.
- W2048581104 hasPublicationYear "2014" @default.
- W2048581104 type Work @default.
- W2048581104 sameAs 2048581104 @default.
- W2048581104 citedByCount "28" @default.
- W2048581104 countsByYear W20485811042014 @default.
- W2048581104 countsByYear W20485811042015 @default.
- W2048581104 countsByYear W20485811042016 @default.
- W2048581104 countsByYear W20485811042017 @default.
- W2048581104 countsByYear W20485811042018 @default.
- W2048581104 countsByYear W20485811042019 @default.