Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023443955> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2023443955 abstract "Inhibitors of soluble epoxide hydrolase (sEH) have been extensively pursued as antihypertensive therapies as well as potential treatment for other cardiovascular dysfunctions and prevention of renal damage. In this study we report quantitative structure-activity relationship (QSAR) models for 1223 structurally diverse sEH inhibitors produced by combinatorial library design and synthesis. Daylight fingerprints, MOE 2D and DragonX descriptors were generated for QSAR modeling approaches. Using these descriptors, a number of statistical models were trained and validated. Of these methods, gradient boosting machines (GBM), partial least-squares (PLS), and Cubist methods demonstrated the best performance on training and test set validation in terms of their leave-group-out cross-validated (LGO-CV) Q(2) and correlation coefficient R(2) (Q(2)(GBM-training) = 0.79, R(2)(GBM-test) = 0.81; Q(2)(PLS-training) = 0.75, R(2)(PLS-test) = 0.75; Q(2)(Cubist-training) = 0.91, R(2)(Cubist-test) = 0.78). A final model was constructed using the consensus approach of the three individual models and showed robust statistics and prediction of the external validation set. The Gaussian process modified sequential elimination of level combinations (G-SELC) method was then used to expand the chemical space beyond what has been explored by combinatorial synthesis. This approach identified 50 new compounds that are structurally diverse and potentially desirable for sEH inhibition based on prior knowledge. The activities of the suggested compounds were then predicted by the consensus QSAR model, and the results supported that the compounds were more likely to exist in the active parts of the chemical space. This study illustrates that the balanced approach by G-SELC could provide a general method for combinatorial library design, to effectively identify promising compounds to be created in the laboratory." @default.
- W2023443955 created "2016-06-24" @default.
- W2023443955 creator A5007626898 @default.
- W2023443955 creator A5025751238 @default.
- W2023443955 creator A5060652372 @default.
- W2023443955 date "2011-06-20" @default.
- W2023443955 modified "2023-09-26" @default.
- W2023443955 title "Statistical Analysis and Compound Selection of Combinatorial Libraries for Soluble Epoxide Hydrolase" @default.
- W2023443955 cites W1510052597 @default.
- W2023443955 cites W1965581914 @default.
- W2023443955 cites W1992303064 @default.
- W2023443955 cites W2012411921 @default.
- W2023443955 cites W2028265816 @default.
- W2023443955 cites W2035608912 @default.
- W2023443955 cites W2039774147 @default.
- W2023443955 cites W2049761210 @default.
- W2023443955 cites W2055992802 @default.
- W2023443955 cites W2057433555 @default.
- W2023443955 cites W2065382687 @default.
- W2023443955 cites W2070493638 @default.
- W2023443955 cites W2083497194 @default.
- W2023443955 cites W2087661061 @default.
- W2023443955 cites W2101646342 @default.
- W2023443955 cites W2120377931 @default.
- W2023443955 cites W2156909104 @default.
- W2023443955 cites W2157851318 @default.
- W2023443955 cites W2219506109 @default.
- W2023443955 cites W2324400275 @default.
- W2023443955 cites W2911964244 @default.
- W2023443955 doi "https://doi.org/10.1021/ci200123y" @default.
- W2023443955 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21615155" @default.
- W2023443955 hasPublicationYear "2011" @default.
- W2023443955 type Work @default.
- W2023443955 sameAs 2023443955 @default.
- W2023443955 citedByCount "6" @default.
- W2023443955 countsByYear W20234439552013 @default.
- W2023443955 countsByYear W20234439552014 @default.
- W2023443955 countsByYear W20234439552015 @default.
- W2023443955 countsByYear W20234439552019 @default.
- W2023443955 crossrefType "journal-article" @default.
- W2023443955 hasAuthorship W2023443955A5007626898 @default.
- W2023443955 hasAuthorship W2023443955A5025751238 @default.
- W2023443955 hasAuthorship W2023443955A5060652372 @default.
- W2023443955 hasConcept C119857082 @default.
- W2023443955 hasConcept C154945302 @default.
- W2023443955 hasConcept C164126121 @default.
- W2023443955 hasConcept C169903167 @default.
- W2023443955 hasConcept C181199279 @default.
- W2023443955 hasConcept C185592680 @default.
- W2023443955 hasConcept C18605011 @default.
- W2023443955 hasConcept C2780092901 @default.
- W2023443955 hasConcept C41008148 @default.
- W2023443955 hasConcept C51632099 @default.
- W2023443955 hasConcept C55493867 @default.
- W2023443955 hasConcept C70721500 @default.
- W2023443955 hasConcept C86803240 @default.
- W2023443955 hasConceptScore W2023443955C119857082 @default.
- W2023443955 hasConceptScore W2023443955C154945302 @default.
- W2023443955 hasConceptScore W2023443955C164126121 @default.
- W2023443955 hasConceptScore W2023443955C169903167 @default.
- W2023443955 hasConceptScore W2023443955C181199279 @default.
- W2023443955 hasConceptScore W2023443955C185592680 @default.
- W2023443955 hasConceptScore W2023443955C18605011 @default.
- W2023443955 hasConceptScore W2023443955C2780092901 @default.
- W2023443955 hasConceptScore W2023443955C41008148 @default.
- W2023443955 hasConceptScore W2023443955C51632099 @default.
- W2023443955 hasConceptScore W2023443955C55493867 @default.
- W2023443955 hasConceptScore W2023443955C70721500 @default.
- W2023443955 hasConceptScore W2023443955C86803240 @default.
- W2023443955 hasLocation W20234439551 @default.
- W2023443955 hasLocation W20234439552 @default.
- W2023443955 hasOpenAccess W2023443955 @default.
- W2023443955 hasPrimaryLocation W20234439551 @default.
- W2023443955 hasRelatedWork W2024143080 @default.
- W2023443955 hasRelatedWork W2025746028 @default.
- W2023443955 hasRelatedWork W2055461258 @default.
- W2023443955 hasRelatedWork W2065239992 @default.
- W2023443955 hasRelatedWork W2065526098 @default.
- W2023443955 hasRelatedWork W2115053746 @default.
- W2023443955 hasRelatedWork W2122505758 @default.
- W2023443955 hasRelatedWork W2133230806 @default.
- W2023443955 hasRelatedWork W2139503024 @default.
- W2023443955 hasRelatedWork W2145358143 @default.
- W2023443955 hasRelatedWork W2150625809 @default.
- W2023443955 hasRelatedWork W2162832685 @default.
- W2023443955 hasRelatedWork W2420727871 @default.
- W2023443955 hasRelatedWork W2613234119 @default.
- W2023443955 hasRelatedWork W2773631948 @default.
- W2023443955 hasRelatedWork W2922037524 @default.
- W2023443955 hasRelatedWork W3017293749 @default.
- W2023443955 hasRelatedWork W2132991474 @default.
- W2023443955 hasRelatedWork W2183679436 @default.
- W2023443955 hasRelatedWork W2184502252 @default.
- W2023443955 isParatext "false" @default.
- W2023443955 isRetracted "false" @default.
- W2023443955 magId "2023443955" @default.
- W2023443955 workType "article" @default.