Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056156650> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2056156650 endingPage "5770" @default.
- W2056156650 startingPage "5763" @default.
- W2056156650 abstract "Aqueous solubility is an important biopharmaceutical property in drug discovery and development. Although it has been studied for decades, the impact on solubility by the substructures (or fragments) of compounds are still not fully understood and characterized. This study aims to obtain fragment-solubility relationships using matched molecular pairs, and to provide further insight and suggestions for chemists on structural modifications to improve solubility profiles of drug-like molecules. A set of 2794 compounds with measured intrinsic aqueous solubility (logS) was fragmented into rings, linkers, and R groups using a controlled hierarchical fragmentation method. Then matched molecular pairs that differ by only one chemical transformation (i.e., addition or substitution of fragments) were identified and analyzed. The difference in solubility for each matched molecular pair was calculated, and the impact of the corresponding chemical transformation on solubility was investigated. The final product of this study was a fragment-solubility knowledgebase containing relative contributions to solubility of various medicinal chemistry design elements (R-groups, linkers, and rings). Structural modifications that might improve solubility profiles, that is, addition/deletion/substitution of fragments, could be derived from this knowledgebase. This knowledgebase could be used as an expert tool in lead optimization to improve solubility profiles of compounds, and the analysis method could be applied to study other biological and ADMET properties of organic compounds." @default.
- W2056156650 created "2016-06-24" @default.
- W2056156650 creator A5013444907 @default.
- W2056156650 creator A5024176882 @default.
- W2056156650 creator A5025631295 @default.
- W2056156650 creator A5084705553 @default.
- W2056156650 date "2011-10-01" @default.
- W2056156650 modified "2023-09-23" @default.
- W2056156650 title "Deep understanding of structure–solubility relationship for a diverse set of organic compounds using matched molecular pairs" @default.
- W2056156650 cites W1562218083 @default.
- W2056156650 cites W169410579 @default.
- W2056156650 cites W1989816927 @default.
- W2056156650 cites W2005518172 @default.
- W2056156650 cites W2006116673 @default.
- W2056156650 cites W2015782150 @default.
- W2056156650 cites W2030608815 @default.
- W2056156650 cites W2052723761 @default.
- W2056156650 cites W2053390562 @default.
- W2056156650 cites W2055779827 @default.
- W2056156650 cites W2065651723 @default.
- W2056156650 cites W2071302369 @default.
- W2056156650 cites W2087952495 @default.
- W2056156650 cites W2088525065 @default.
- W2056156650 cites W2115758667 @default.
- W2056156650 cites W2116342920 @default.
- W2056156650 cites W2132450507 @default.
- W2056156650 cites W2134976703 @default.
- W2056156650 cites W2179066627 @default.
- W2056156650 cites W2319444370 @default.
- W2056156650 doi "https://doi.org/10.1016/j.bmc.2011.08.036" @default.
- W2056156650 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21906951" @default.
- W2056156650 hasPublicationYear "2011" @default.
- W2056156650 type Work @default.
- W2056156650 sameAs 2056156650 @default.
- W2056156650 citedByCount "19" @default.
- W2056156650 countsByYear W20561566502012 @default.
- W2056156650 countsByYear W20561566502013 @default.
- W2056156650 countsByYear W20561566502014 @default.
- W2056156650 countsByYear W20561566502015 @default.
- W2056156650 countsByYear W20561566502016 @default.
- W2056156650 countsByYear W20561566502017 @default.
- W2056156650 countsByYear W20561566502018 @default.
- W2056156650 countsByYear W20561566502019 @default.
- W2056156650 countsByYear W20561566502020 @default.
- W2056156650 countsByYear W20561566502021 @default.
- W2056156650 countsByYear W20561566502022 @default.
- W2056156650 countsByYear W20561566502023 @default.
- W2056156650 crossrefType "journal-article" @default.
- W2056156650 hasAuthorship W2056156650A5013444907 @default.
- W2056156650 hasAuthorship W2056156650A5024176882 @default.
- W2056156650 hasAuthorship W2056156650A5025631295 @default.
- W2056156650 hasAuthorship W2056156650A5084705553 @default.
- W2056156650 hasConcept C147597530 @default.
- W2056156650 hasConcept C155574463 @default.
- W2056156650 hasConcept C178790620 @default.
- W2056156650 hasConcept C185592680 @default.
- W2056156650 hasConcept C21951064 @default.
- W2056156650 hasConcept C2781047461 @default.
- W2056156650 hasConcept C32909587 @default.
- W2056156650 hasConcept C54355233 @default.
- W2056156650 hasConcept C55493867 @default.
- W2056156650 hasConcept C74187038 @default.
- W2056156650 hasConcept C86803240 @default.
- W2056156650 hasConceptScore W2056156650C147597530 @default.
- W2056156650 hasConceptScore W2056156650C155574463 @default.
- W2056156650 hasConceptScore W2056156650C178790620 @default.
- W2056156650 hasConceptScore W2056156650C185592680 @default.
- W2056156650 hasConceptScore W2056156650C21951064 @default.
- W2056156650 hasConceptScore W2056156650C2781047461 @default.
- W2056156650 hasConceptScore W2056156650C32909587 @default.
- W2056156650 hasConceptScore W2056156650C54355233 @default.
- W2056156650 hasConceptScore W2056156650C55493867 @default.
- W2056156650 hasConceptScore W2056156650C74187038 @default.
- W2056156650 hasConceptScore W2056156650C86803240 @default.
- W2056156650 hasIssue "19" @default.
- W2056156650 hasLocation W20561566501 @default.
- W2056156650 hasLocation W20561566502 @default.
- W2056156650 hasOpenAccess W2056156650 @default.
- W2056156650 hasPrimaryLocation W20561566501 @default.
- W2056156650 hasRelatedWork W1983685283 @default.
- W2056156650 hasRelatedWork W2001181358 @default.
- W2056156650 hasRelatedWork W2036739738 @default.
- W2056156650 hasRelatedWork W2040076362 @default.
- W2056156650 hasRelatedWork W2043298922 @default.
- W2056156650 hasRelatedWork W2168611614 @default.
- W2056156650 hasRelatedWork W2181611303 @default.
- W2056156650 hasRelatedWork W2303320695 @default.
- W2056156650 hasRelatedWork W2622692240 @default.
- W2056156650 hasRelatedWork W2182073871 @default.
- W2056156650 hasVolume "19" @default.
- W2056156650 isParatext "false" @default.
- W2056156650 isRetracted "false" @default.
- W2056156650 magId "2056156650" @default.
- W2056156650 workType "article" @default.