FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2088390434> ?p ?o ?g. }

• W2088390434 endingPage "766" @default.
• W2088390434 startingPage "756" @default.
• W2088390434 abstract "The consistent handling of molecules is probably the most basic and important requirement in the field of cheminformatics. Reliable results can only be obtained if the underlying calculations are independent of the specific way molecules are represented in the input data. However, ensuring consistency is a complex task with many pitfalls, an important one being the fact that the same molecule can be represented by different valence bond structures. In order to achieve reliability, a cheminformatics system needs to solve two fundamental problems. First, different choices of valence bond structures must be identified as the same molecule. Second, for each molecule all valence bond structures relevant to the context must be taken into consideration. The latter is especially important with regard to tautomers and protonation states, as these have considerable influence on physicochemical properties of molecules. We present a comprehensive method for the rapid and consistent generation of reasonable tautomers and protonation states for molecules relevant in the context of drug design. This method is based on a generic scheme, the Valence State Combination Model, which has been designed for the enumeration and scoring of valence bond structures in large data sets. In order to ensure our method's consistency, we have developed procedures which can serve as a general validation scheme for similar approaches. The analysis of both the average number of generated structures and the associated runtimes shows that our method is perfectly suited for typical cheminformatics applications. By comparison with frequently used and curated public data sets, we can demonstrate that the tautomers and protonation state produced by our method are chemically reasonable." @default.
• W2088390434 created "2016-06-24" @default.
• W2088390434 creator A5075399884 @default.
• W2088390434 creator A5083205378 @default.
• W2088390434 creator A5084039570 @default.
• W2088390434 date "2014-03-03" @default.
• W2088390434 modified "2023-09-25" @default.
• W2088390434 title "The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States" @default.
• W2088390434 cites W1976805645 @default.
• W2088390434 cites W1983283443 @default.
• W2088390434 cites W1983321809 @default.
• W2088390434 cites W1990724722 @default.
• W2088390434 cites W1996295408 @default.
• W2088390434 cites W2010099233 @default.
• W2088390434 cites W2011201847 @default.
• W2088390434 cites W2016455326 @default.
• W2088390434 cites W2023182702 @default.
• W2088390434 cites W2027423337 @default.
• W2088390434 cites W2030569447 @default.
• W2088390434 cites W2038702914 @default.
• W2088390434 cites W2040208590 @default.
• W2088390434 cites W2042129725 @default.
• W2088390434 cites W2044834685 @default.
• W2088390434 cites W2046336719 @default.
• W2088390434 cites W2050226017 @default.
• W2088390434 cites W2063140507 @default.
• W2088390434 cites W2069878925 @default.
• W2088390434 cites W2076056618 @default.
• W2088390434 cites W2076900316 @default.
• W2088390434 cites W2078609648 @default.
• W2088390434 cites W2087563523 @default.
• W2088390434 cites W2137052779 @default.
• W2088390434 cites W2163520097 @default.
• W2088390434 cites W2176516200 @default.
• W2088390434 cites W2209568211 @default.
• W2088390434 doi "https://doi.org/10.1021/ci400724v" @default.
• W2088390434 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24533790" @default.
• W2088390434 hasPublicationYear "2014" @default.
• W2088390434 type Work @default.
• W2088390434 sameAs 2088390434 @default.
• W2088390434 citedByCount "17" @default.
• W2088390434 countsByYear W20883904342014 @default.
• W2088390434 countsByYear W20883904342015 @default.
• W2088390434 countsByYear W20883904342016 @default.
• W2088390434 countsByYear W20883904342017 @default.
• W2088390434 countsByYear W20883904342018 @default.
• W2088390434 countsByYear W20883904342019 @default.
• W2088390434 countsByYear W20883904342023 @default.
• W2088390434 crossrefType "journal-article" @default.
• W2088390434 hasAuthorship W2088390434A5075399884 @default.
• W2088390434 hasAuthorship W2088390434A5083205378 @default.
• W2088390434 hasAuthorship W2088390434A5084039570 @default.
• W2088390434 hasConcept C111233374 @default.
• W2088390434 hasConcept C139358910 @default.
• W2088390434 hasConcept C145148216 @default.
• W2088390434 hasConcept C147597530 @default.
• W2088390434 hasConcept C151730666 @default.
• W2088390434 hasConcept C168900304 @default.
• W2088390434 hasConcept C178429038 @default.
• W2088390434 hasConcept C178790620 @default.
• W2088390434 hasConcept C185592680 @default.
• W2088390434 hasConcept C2779343474 @default.
• W2088390434 hasConcept C30095370 @default.
• W2088390434 hasConcept C32909587 @default.
• W2088390434 hasConcept C41008148 @default.
• W2088390434 hasConcept C68762167 @default.
• W2088390434 hasConcept C71240020 @default.
• W2088390434 hasConcept C86803240 @default.
• W2088390434 hasConceptScore W2088390434C111233374 @default.
• W2088390434 hasConceptScore W2088390434C139358910 @default.
• W2088390434 hasConceptScore W2088390434C145148216 @default.
• W2088390434 hasConceptScore W2088390434C147597530 @default.
• W2088390434 hasConceptScore W2088390434C151730666 @default.
• W2088390434 hasConceptScore W2088390434C168900304 @default.
• W2088390434 hasConceptScore W2088390434C178429038 @default.
• W2088390434 hasConceptScore W2088390434C178790620 @default.
• W2088390434 hasConceptScore W2088390434C185592680 @default.
• W2088390434 hasConceptScore W2088390434C2779343474 @default.
• W2088390434 hasConceptScore W2088390434C30095370 @default.
• W2088390434 hasConceptScore W2088390434C32909587 @default.
• W2088390434 hasConceptScore W2088390434C41008148 @default.
• W2088390434 hasConceptScore W2088390434C68762167 @default.
• W2088390434 hasConceptScore W2088390434C71240020 @default.
• W2088390434 hasConceptScore W2088390434C86803240 @default.
• W2088390434 hasIssue "3" @default.
• W2088390434 hasLocation W20883904341 @default.
• W2088390434 hasLocation W20883904342 @default.
• W2088390434 hasOpenAccess W2088390434 @default.
• W2088390434 hasPrimaryLocation W20883904341 @default.
• W2088390434 hasRelatedWork W2003490937 @default.
• W2088390434 hasRelatedWork W2077406880 @default.
• W2088390434 hasRelatedWork W2088390434 @default.
• W2088390434 hasRelatedWork W2327113067 @default.
• W2088390434 hasRelatedWork W2330631269 @default.
• W2088390434 hasRelatedWork W2740654917 @default.
• W2088390434 hasRelatedWork W3093694997 @default.
• W2088390434 hasRelatedWork W4224879212 @default.
• W2088390434 hasRelatedWork W4281397968 @default.

• next