Matches in SemOpenAlex for { <https://semopenalex.org/work/W4323532710> ?p ?o ?g. }
- W4323532710 endingPage "2225" @default.
- W4323532710 startingPage "2218" @default.
- W4323532710 abstract "AlphaFold2 and RoseTTAfold impress with their high accuracy in protein structure prediction. However, for structure-based virtual screenings, not only the overall structure but especially the binding sites need to be accurately predicted. In this work, the docking performance for 66 targets with known ligands but without experimental structures available in the protein data bank was elucidated. The results suggest that using an experimental surrogate–ligand complex is often superior over homology models, and only at low sequence identity to the closest homologue AlphaFold2 structures show an equal performance. The generally high fluctuation of receiver operating characteristic area under the curve values obtained for different homology models suggests that multiple combinations of docking programs and homology models should be tested prior to prospective virtual screenings, and in some cases post-processing of crude models might be necessary." @default.
- W4323532710 created "2023-03-09" @default.
- W4323532710 creator A5028003905 @default.
- W4323532710 creator A5037765601 @default.
- W4323532710 creator A5056825877 @default.
- W4323532710 date "2023-03-08" @default.
- W4323532710 modified "2023-10-17" @default.
- W4323532710 title "Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold" @default.
- W4323532710 cites W1574994167 @default.
- W4323532710 cites W1968319881 @default.
- W4323532710 cites W1970799005 @default.
- W4323532710 cites W1981064967 @default.
- W4323532710 cites W2007054671 @default.
- W4323532710 cites W2051060071 @default.
- W4323532710 cites W2055043387 @default.
- W4323532710 cites W2058835307 @default.
- W4323532710 cites W2060284524 @default.
- W4323532710 cites W2061583504 @default.
- W4323532710 cites W2074370114 @default.
- W4323532710 cites W2074682587 @default.
- W4323532710 cites W2078374001 @default.
- W4323532710 cites W2089879448 @default.
- W4323532710 cites W2114779636 @default.
- W4323532710 cites W2116892443 @default.
- W4323532710 cites W2124074156 @default.
- W4323532710 cites W2130479394 @default.
- W4323532710 cites W2170665326 @default.
- W4323532710 cites W2318173210 @default.
- W4323532710 cites W2611735159 @default.
- W4323532710 cites W2804822363 @default.
- W4323532710 cites W2900090807 @default.
- W4323532710 cites W2900674118 @default.
- W4323532710 cites W2918508468 @default.
- W4323532710 cites W2925328267 @default.
- W4323532710 cites W2955998834 @default.
- W4323532710 cites W2982316857 @default.
- W4323532710 cites W3112376646 @default.
- W4323532710 cites W3118210634 @default.
- W4323532710 cites W3132447912 @default.
- W4323532710 cites W3177828909 @default.
- W4323532710 cites W3186179742 @default.
- W4323532710 cites W3195809285 @default.
- W4323532710 cites W3198923619 @default.
- W4323532710 cites W3201539868 @default.
- W4323532710 cites W3201593137 @default.
- W4323532710 cites W3205208140 @default.
- W4323532710 cites W3211795435 @default.
- W4323532710 cites W3215979454 @default.
- W4323532710 cites W4206563428 @default.
- W4323532710 cites W4210805759 @default.
- W4323532710 cites W4223956519 @default.
- W4323532710 cites W4225552973 @default.
- W4323532710 cites W4242372416 @default.
- W4323532710 cites W4281790889 @default.
- W4323532710 cites W4283219703 @default.
- W4323532710 cites W4285745000 @default.
- W4323532710 cites W4286500588 @default.
- W4323532710 cites W4294719209 @default.
- W4323532710 cites W4295757800 @default.
- W4323532710 cites W4308026396 @default.
- W4323532710 cites W4308370544 @default.
- W4323532710 cites W4313367649 @default.
- W4323532710 doi "https://doi.org/10.1021/acs.jcim.2c01400" @default.
- W4323532710 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36884022" @default.
- W4323532710 hasPublicationYear "2023" @default.
- W4323532710 type Work @default.
- W4323532710 citedByCount "3" @default.
- W4323532710 countsByYear W43235327102023 @default.
- W4323532710 crossrefType "journal-article" @default.
- W4323532710 hasAuthorship W4323532710A5028003905 @default.
- W4323532710 hasAuthorship W4323532710A5037765601 @default.
- W4323532710 hasAuthorship W4323532710A5056825877 @default.
- W4323532710 hasConcept C103697762 @default.
- W4323532710 hasConcept C119145174 @default.
- W4323532710 hasConcept C154945302 @default.
- W4323532710 hasConcept C159110408 @default.
- W4323532710 hasConcept C165525559 @default.
- W4323532710 hasConcept C169627665 @default.
- W4323532710 hasConcept C181199279 @default.
- W4323532710 hasConcept C3019007443 @default.
- W4323532710 hasConcept C41008148 @default.
- W4323532710 hasConcept C41685203 @default.
- W4323532710 hasConcept C47701112 @default.
- W4323532710 hasConcept C515207424 @default.
- W4323532710 hasConcept C54355233 @default.
- W4323532710 hasConcept C55493867 @default.
- W4323532710 hasConcept C60644358 @default.
- W4323532710 hasConcept C70721500 @default.
- W4323532710 hasConcept C71924100 @default.
- W4323532710 hasConcept C74187038 @default.
- W4323532710 hasConcept C86803240 @default.
- W4323532710 hasConceptScore W4323532710C103697762 @default.
- W4323532710 hasConceptScore W4323532710C119145174 @default.
- W4323532710 hasConceptScore W4323532710C154945302 @default.
- W4323532710 hasConceptScore W4323532710C159110408 @default.
- W4323532710 hasConceptScore W4323532710C165525559 @default.
- W4323532710 hasConceptScore W4323532710C169627665 @default.
- W4323532710 hasConceptScore W4323532710C181199279 @default.