Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000484421> ?p ?o ?g. }
- W2000484421 endingPage "125" @default.
- W2000484421 startingPage "111" @default.
- W2000484421 abstract "Chemical structure generation based on quantitative structure property relationship (QSPR) or quantitative structure activity relationship (QSAR) models is one of the central themes in the field of computer-aided molecular design. The objective of structure generation is to find promising molecules, which according to statistical models, are considered to have desired properties. In this paper, a new method is proposed for the exhaustive generation of chemical structures based on inverse-QSPR/QSAR. In this method, QSPR/QSAR models are constructed by multiple linear regression method, and then the conditional distribution of explanatory variables given the desired properties is estimated by inverse analysis of the models using the framework of a linear Gaussian model. Finally, chemical structures are exhaustively generated by a sophisticated algorithm that is based on a canonical construction path method. The usefulness of the proposed method is demonstrated using a dataset of the boiling points of acyclic hydrocarbons containing up to 12 carbon atoms. The QSPR model was constructed with 600 hydrocarbons and their boiling points. Using the proposed method, chemical structures which had boiling points of 100, 150, or 200 °C were exhaustively generated." @default.
- W2000484421 created "2016-06-24" @default.
- W2000484421 creator A5007145690 @default.
- W2000484421 creator A5013821405 @default.
- W2000484421 creator A5087461964 @default.
- W2000484421 date "2010-01-12" @default.
- W2000484421 modified "2023-10-03" @default.
- W2000484421 title "Exhaustive Structure Generation for Inverse-QSPR/QSAR" @default.
- W2000484421 cites W1545231783 @default.
- W2000484421 cites W1789536041 @default.
- W2000484421 cites W1964837176 @default.
- W2000484421 cites W1967744089 @default.
- W2000484421 cites W1976105184 @default.
- W2000484421 cites W1980581986 @default.
- W2000484421 cites W1981367467 @default.
- W2000484421 cites W1992552938 @default.
- W2000484421 cites W1999227640 @default.
- W2000484421 cites W2016381774 @default.
- W2000484421 cites W2016927157 @default.
- W2000484421 cites W2017254234 @default.
- W2000484421 cites W2020151654 @default.
- W2000484421 cites W2020843065 @default.
- W2000484421 cites W2021229217 @default.
- W2000484421 cites W2035828432 @default.
- W2000484421 cites W2043757580 @default.
- W2000484421 cites W2046862405 @default.
- W2000484421 cites W2049529694 @default.
- W2000484421 cites W2054716083 @default.
- W2000484421 cites W2061365508 @default.
- W2000484421 cites W2063346968 @default.
- W2000484421 cites W2064305859 @default.
- W2000484421 cites W2089763487 @default.
- W2000484421 cites W2103139809 @default.
- W2000484421 cites W2125027820 @default.
- W2000484421 cites W2127341511 @default.
- W2000484421 cites W2137969290 @default.
- W2000484421 cites W2158698691 @default.
- W2000484421 cites W2171955717 @default.
- W2000484421 cites W2176516200 @default.
- W2000484421 cites W2206840988 @default.
- W2000484421 cites W2213735563 @default.
- W2000484421 cites W2221515932 @default.
- W2000484421 cites W2949243165 @default.
- W2000484421 cites W2951585675 @default.
- W2000484421 cites W4245543257 @default.
- W2000484421 doi "https://doi.org/10.1002/minf.200900038" @default.
- W2000484421 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27463853" @default.
- W2000484421 hasPublicationYear "2010" @default.
- W2000484421 type Work @default.
- W2000484421 sameAs 2000484421 @default.
- W2000484421 citedByCount "37" @default.
- W2000484421 countsByYear W20004844212012 @default.
- W2000484421 countsByYear W20004844212013 @default.
- W2000484421 countsByYear W20004844212014 @default.
- W2000484421 countsByYear W20004844212015 @default.
- W2000484421 countsByYear W20004844212016 @default.
- W2000484421 countsByYear W20004844212017 @default.
- W2000484421 countsByYear W20004844212018 @default.
- W2000484421 countsByYear W20004844212019 @default.
- W2000484421 countsByYear W20004844212020 @default.
- W2000484421 countsByYear W20004844212021 @default.
- W2000484421 countsByYear W20004844212022 @default.
- W2000484421 crossrefType "journal-article" @default.
- W2000484421 hasAuthorship W2000484421A5007145690 @default.
- W2000484421 hasAuthorship W2000484421A5013821405 @default.
- W2000484421 hasAuthorship W2000484421A5087461964 @default.
- W2000484421 hasConcept C11413529 @default.
- W2000484421 hasConcept C119857082 @default.
- W2000484421 hasConcept C147597530 @default.
- W2000484421 hasConcept C163716315 @default.
- W2000484421 hasConcept C164126121 @default.
- W2000484421 hasConcept C178790620 @default.
- W2000484421 hasConcept C185592680 @default.
- W2000484421 hasConcept C186060115 @default.
- W2000484421 hasConcept C188596812 @default.
- W2000484421 hasConcept C207467116 @default.
- W2000484421 hasConcept C2524010 @default.
- W2000484421 hasConcept C33923547 @default.
- W2000484421 hasConcept C41008148 @default.
- W2000484421 hasConcept C86803240 @default.
- W2000484421 hasConceptScore W2000484421C11413529 @default.
- W2000484421 hasConceptScore W2000484421C119857082 @default.
- W2000484421 hasConceptScore W2000484421C147597530 @default.
- W2000484421 hasConceptScore W2000484421C163716315 @default.
- W2000484421 hasConceptScore W2000484421C164126121 @default.
- W2000484421 hasConceptScore W2000484421C178790620 @default.
- W2000484421 hasConceptScore W2000484421C185592680 @default.
- W2000484421 hasConceptScore W2000484421C186060115 @default.
- W2000484421 hasConceptScore W2000484421C188596812 @default.
- W2000484421 hasConceptScore W2000484421C207467116 @default.
- W2000484421 hasConceptScore W2000484421C2524010 @default.
- W2000484421 hasConceptScore W2000484421C33923547 @default.
- W2000484421 hasConceptScore W2000484421C41008148 @default.
- W2000484421 hasConceptScore W2000484421C86803240 @default.
- W2000484421 hasIssue "1-2" @default.
- W2000484421 hasLocation W20004844211 @default.
- W2000484421 hasLocation W20004844212 @default.
- W2000484421 hasOpenAccess W2000484421 @default.