Matches in SemOpenAlex for { <https://semopenalex.org/work/W2071447504> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2071447504 endingPage "872" @default.
- W2071447504 startingPage "861" @default.
- W2071447504 abstract "It has been notoriously difficult to develop general all-purpose scoring functions for high-throughput docking that correlate with measured binding affinity. As a practical alternative, AutoShim uses the program Magnet to add point-pharmacophore like shims to the binding site of each protein target. The pharmacophore shims are weighted by partial least-squares (PLS) regression, adjusting the all-purpose scoring function to reproduce IC 50 data, much as the shims in an NMR magnet are weighted to optimize the field for a better spectrum. This dramatically improves the affinity predictions on 25% of the compounds held out at random. An iterative procedure chooses the best pose during the process of shim parametrization. This method reproducibly converges to a consistent solution, regardless of starting pose, in just 2-4 iterations, so these robust models do not overtrain. Sets of complex multifeature shims, generated by a recursive partitioning method, give the best activity predictions, but these are difficult to interpret when designing new compounds. Sets of simpler single-point pharmacophores still predict affinity reasonably well and clearly indicate the molecular interactions producing effective binding. The pharmacophore requirements are very reproducible, irrespective of the compound sets used for parametrization, lending confidence to the predictions and interpretations. The automated procedure does require a training set of experimental compounds but otherwise adds little extra time over conventional docking." @default.
- W2071447504 created "2016-06-24" @default.
- W2071447504 creator A5080967157 @default.
- W2071447504 creator A5084694926 @default.
- W2071447504 date "2008-04-01" @default.
- W2071447504 modified "2023-10-18" @default.
- W2071447504 title "AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC<sub>50</sub> Training Data" @default.
- W2071447504 cites W1531401772 @default.
- W2071447504 cites W1573009101 @default.
- W2071447504 cites W1964640150 @default.
- W2071447504 cites W1972148009 @default.
- W2071447504 cites W1986681097 @default.
- W2071447504 cites W1994103352 @default.
- W2071447504 cites W2000825058 @default.
- W2071447504 cites W2001666719 @default.
- W2071447504 cites W2017043087 @default.
- W2071447504 cites W2051261289 @default.
- W2071447504 cites W2052030759 @default.
- W2071447504 cites W2055410316 @default.
- W2071447504 cites W2060531713 @default.
- W2071447504 cites W2067455153 @default.
- W2071447504 cites W2071717945 @default.
- W2071447504 cites W2080653934 @default.
- W2071447504 cites W2083070608 @default.
- W2071447504 cites W2087089608 @default.
- W2071447504 cites W2105527266 @default.
- W2071447504 cites W2121895929 @default.
- W2071447504 cites W2129477331 @default.
- W2071447504 cites W2143482176 @default.
- W2071447504 cites W2152120395 @default.
- W2071447504 cites W2155252719 @default.
- W2071447504 cites W2169562071 @default.
- W2071447504 cites W2952181316 @default.
- W2071447504 cites W4232421753 @default.
- W2071447504 doi "https://doi.org/10.1021/ci7004548" @default.
- W2071447504 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18380449" @default.
- W2071447504 hasPublicationYear "2008" @default.
- W2071447504 type Work @default.
- W2071447504 sameAs 2071447504 @default.
- W2071447504 citedByCount "34" @default.
- W2071447504 countsByYear W20714475042012 @default.
- W2071447504 countsByYear W20714475042013 @default.
- W2071447504 countsByYear W20714475042014 @default.
- W2071447504 countsByYear W20714475042017 @default.
- W2071447504 countsByYear W20714475042018 @default.
- W2071447504 countsByYear W20714475042019 @default.
- W2071447504 countsByYear W20714475042020 @default.
- W2071447504 countsByYear W20714475042021 @default.
- W2071447504 countsByYear W20714475042022 @default.
- W2071447504 crossrefType "journal-article" @default.
- W2071447504 hasAuthorship W2071447504A5080967157 @default.
- W2071447504 hasAuthorship W2071447504A5084694926 @default.
- W2071447504 hasConcept C11413529 @default.
- W2071447504 hasConcept C124101348 @default.
- W2071447504 hasConcept C154945302 @default.
- W2071447504 hasConcept C159110408 @default.
- W2071447504 hasConcept C185592680 @default.
- W2071447504 hasConcept C41008148 @default.
- W2071447504 hasConcept C41685203 @default.
- W2071447504 hasConcept C51632099 @default.
- W2071447504 hasConcept C56173144 @default.
- W2071447504 hasConcept C71240020 @default.
- W2071447504 hasConcept C71924100 @default.
- W2071447504 hasConceptScore W2071447504C11413529 @default.
- W2071447504 hasConceptScore W2071447504C124101348 @default.
- W2071447504 hasConceptScore W2071447504C154945302 @default.
- W2071447504 hasConceptScore W2071447504C159110408 @default.
- W2071447504 hasConceptScore W2071447504C185592680 @default.
- W2071447504 hasConceptScore W2071447504C41008148 @default.
- W2071447504 hasConceptScore W2071447504C41685203 @default.
- W2071447504 hasConceptScore W2071447504C51632099 @default.
- W2071447504 hasConceptScore W2071447504C56173144 @default.
- W2071447504 hasConceptScore W2071447504C71240020 @default.
- W2071447504 hasConceptScore W2071447504C71924100 @default.
- W2071447504 hasIssue "4" @default.
- W2071447504 hasLocation W20714475041 @default.
- W2071447504 hasLocation W20714475042 @default.
- W2071447504 hasOpenAccess W2071447504 @default.
- W2071447504 hasPrimaryLocation W20714475041 @default.
- W2071447504 hasRelatedWork W1968071118 @default.
- W2071447504 hasRelatedWork W1982093836 @default.
- W2071447504 hasRelatedWork W2058600606 @default.
- W2071447504 hasRelatedWork W2059793240 @default.
- W2071447504 hasRelatedWork W2082553783 @default.
- W2071447504 hasRelatedWork W2104625942 @default.
- W2071447504 hasRelatedWork W2109402714 @default.
- W2071447504 hasRelatedWork W2117254509 @default.
- W2071447504 hasRelatedWork W2209623591 @default.
- W2071447504 hasRelatedWork W4384818325 @default.
- W2071447504 hasVolume "48" @default.
- W2071447504 isParatext "false" @default.
- W2071447504 isRetracted "false" @default.
- W2071447504 magId "2071447504" @default.
- W2071447504 workType "article" @default.