FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2950863675> ?p ?o ?g. }

• W2950863675 abstract "Computational prediction of xenobiotic metabolism can provide valuable information to guide the development of drugs, cosmetics, agrochemicals, and other chemical entities. We have previously developed FAME 2, an effective tool for predicting sites of metabolism (SoMs). In this work, we focus on the prediction of the chemical structures of metabolites, in particular metabolites of xenobiotics. To this end, we have developed a new tool, GLORY, which combines SoM prediction with FAME 2 and a new collection of rules for metabolic reactions mediated by the cytochrome P450 enzyme family. GLORY has two modes: MaxEfficiency and MaxCoverage. For MaxEfficiency mode, the use of predicted SoMs to restrict the locations in the molecule at which the reaction rules could be applied was explored. For MaxCoverage mode, the predicted SoM probabilities were instead used to develop a new scoring approach for the predicted metabolites. With this scoring approach, GLORY achieves a recall of 0.83 and can predict at least one known metabolite within the top three ranked positions for 76% of the molecules of a new, manually curated test set. GLORY is freely available as a web server at https://acm.zbh.uni-hamburg.de/glory/, and the datasets and reaction rules are provided in the Supplementary Material." @default.
• W2950863675 created "2019-06-27" @default.
• W2950863675 creator A5034475539 @default.
• W2950863675 creator A5043723616 @default.
• W2950863675 creator A5056989071 @default.
• W2950863675 creator A5063973687 @default.
• W2950863675 creator A5065353728 @default.
• W2950863675 creator A5071256145 @default.
• W2950863675 creator A5082393460 @default.
• W2950863675 date "2019-06-12" @default.
• W2950863675 modified "2023-10-17" @default.
• W2950863675 title "GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism" @default.
• W2950863675 cites W1602820119 @default.
• W2950863675 cites W1971223189 @default.
• W2950863675 cites W1974254541 @default.
• W2950863675 cites W1995370815 @default.
• W2950863675 cites W2008420299 @default.
• W2950863675 cites W2032049376 @default.
• W2950863675 cites W2032271067 @default.
• W2950863675 cites W2049929499 @default.
• W2950863675 cites W2069457036 @default.
• W2950863675 cites W2075550795 @default.
• W2950863675 cites W2084087750 @default.
• W2950863675 cites W2090505208 @default.
• W2950863675 cites W2106195907 @default.
• W2950863675 cites W2117750093 @default.
• W2950863675 cites W2145126338 @default.
• W2950863675 cites W2150417892 @default.
• W2950863675 cites W2155611046 @default.
• W2950863675 cites W2187361566 @default.
• W2950863675 cites W2600089637 @default.
• W2950863675 cites W2622236128 @default.
• W2950863675 cites W2742528013 @default.
• W2950863675 cites W2767891136 @default.
• W2950863675 cites W2803015205 @default.
• W2950863675 cites W2888680235 @default.
• W2950863675 cites W2900981302 @default.
• W2950863675 cites W2907470641 @default.
• W2950863675 cites W2909463267 @default.
• W2950863675 cites W32351191 @default.
• W2950863675 doi "https://doi.org/10.3389/fchem.2019.00402" @default.
• W2950863675 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6582643" @default.
• W2950863675 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31249827" @default.
• W2950863675 hasPublicationYear "2019" @default.
• W2950863675 type Work @default.
• W2950863675 sameAs 2950863675 @default.
• W2950863675 citedByCount "56" @default.
• W2950863675 countsByYear W29508636752019 @default.
• W2950863675 countsByYear W29508636752020 @default.
• W2950863675 countsByYear W29508636752021 @default.
• W2950863675 countsByYear W29508636752022 @default.
• W2950863675 countsByYear W29508636752023 @default.
• W2950863675 crossrefType "journal-article" @default.
• W2950863675 hasAuthorship W2950863675A5034475539 @default.
• W2950863675 hasAuthorship W2950863675A5043723616 @default.
• W2950863675 hasAuthorship W2950863675A5056989071 @default.
• W2950863675 hasAuthorship W2950863675A5063973687 @default.
• W2950863675 hasAuthorship W2950863675A5065353728 @default.
• W2950863675 hasAuthorship W2950863675A5071256145 @default.
• W2950863675 hasAuthorship W2950863675A5082393460 @default.
• W2950863675 hasBestOaLocation W29508636751 @default.
• W2950863675 hasConcept C115448650 @default.
• W2950863675 hasConcept C120665830 @default.
• W2950863675 hasConcept C121332964 @default.
• W2950863675 hasConcept C147597530 @default.
• W2950863675 hasConcept C181199279 @default.
• W2950863675 hasConcept C185592680 @default.
• W2950863675 hasConcept C2777477808 @default.
• W2950863675 hasConcept C2780583389 @default.
• W2950863675 hasConcept C41008148 @default.
• W2950863675 hasConcept C526171541 @default.
• W2950863675 hasConcept C55493867 @default.
• W2950863675 hasConcept C62231903 @default.
• W2950863675 hasConcept C68762167 @default.
• W2950863675 hasConcept C70721500 @default.
• W2950863675 hasConcept C86803240 @default.
• W2950863675 hasConcept C89311334 @default.
• W2950863675 hasConceptScore W2950863675C115448650 @default.
• W2950863675 hasConceptScore W2950863675C120665830 @default.
• W2950863675 hasConceptScore W2950863675C121332964 @default.
• W2950863675 hasConceptScore W2950863675C147597530 @default.
• W2950863675 hasConceptScore W2950863675C181199279 @default.
• W2950863675 hasConceptScore W2950863675C185592680 @default.
• W2950863675 hasConceptScore W2950863675C2777477808 @default.
• W2950863675 hasConceptScore W2950863675C2780583389 @default.
• W2950863675 hasConceptScore W2950863675C41008148 @default.
• W2950863675 hasConceptScore W2950863675C526171541 @default.
• W2950863675 hasConceptScore W2950863675C55493867 @default.
• W2950863675 hasConceptScore W2950863675C62231903 @default.
• W2950863675 hasConceptScore W2950863675C68762167 @default.
• W2950863675 hasConceptScore W2950863675C70721500 @default.
• W2950863675 hasConceptScore W2950863675C86803240 @default.
• W2950863675 hasConceptScore W2950863675C89311334 @default.
• W2950863675 hasFunder F4320320879 @default.
• W2950863675 hasFunder F4320321842 @default.
• W2950863675 hasFunder F4320323898 @default.
• W2950863675 hasLocation W29508636751 @default.
• W2950863675 hasLocation W29508636752 @default.
• W2950863675 hasLocation W29508636753 @default.
• W2950863675 hasLocation W29508636754 @default.

• next