Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313236829> ?p ?o ?g. }
- W4313236829 endingPage "121" @default.
- W4313236829 startingPage "110" @default.
- W4313236829 abstract "Optimization of the catalyst structure to simultaneously improve multiple reaction objectives (e.g., yield, enantioselectivity, and regioselectivity) remains a formidable challenge. Herein, we describe a machine learning workflow for the multi-objective optimization of catalytic reactions that employ chiral bisphosphine ligands. This was demonstrated through the optimization of two sequential reactions required in the asymmetric synthesis of an active pharmaceutical ingredient. To accomplish this, a density functional theory-derived database of >550 bisphosphine ligands was constructed, and a designer chemical space mapping technique was established. The protocol used classification methods to identify active catalysts, followed by linear regression to model reaction selectivity. This led to the prediction and validation of significantly improved ligands for all reaction outputs, suggesting a general strategy that can be readily implemented for reaction optimizations where performance is controlled by bisphosphine ligands." @default.
- W4313236829 created "2023-01-06" @default.
- W4313236829 creator A5004446230 @default.
- W4313236829 creator A5005862481 @default.
- W4313236829 creator A5008988198 @default.
- W4313236829 creator A5013531433 @default.
- W4313236829 creator A5070408514 @default.
- W4313236829 creator A5078281888 @default.
- W4313236829 creator A5079382262 @default.
- W4313236829 creator A5083525289 @default.
- W4313236829 creator A5088703400 @default.
- W4313236829 date "2022-12-27" @default.
- W4313236829 modified "2023-10-12" @default.
- W4313236829 title "Data-Driven Multi-Objective Optimization Tactics for Catalytic Asymmetric Reactions Using Bisphosphine Ligands" @default.
- W4313236829 cites W1973723982 @default.
- W4313236829 cites W1983830551 @default.
- W4313236829 cites W1984321154 @default.
- W4313236829 cites W1991341486 @default.
- W4313236829 cites W1995997849 @default.
- W4313236829 cites W1998995909 @default.
- W4313236829 cites W2004246465 @default.
- W4313236829 cites W2015931265 @default.
- W4313236829 cites W2019123141 @default.
- W4313236829 cites W2053115114 @default.
- W4313236829 cites W2091702998 @default.
- W4313236829 cites W2095069219 @default.
- W4313236829 cites W2100912540 @default.
- W4313236829 cites W2105946794 @default.
- W4313236829 cites W2107692241 @default.
- W4313236829 cites W2118958548 @default.
- W4313236829 cites W2121728403 @default.
- W4313236829 cites W2123947797 @default.
- W4313236829 cites W2129443454 @default.
- W4313236829 cites W2137212025 @default.
- W4313236829 cites W2141725143 @default.
- W4313236829 cites W2264981159 @default.
- W4313236829 cites W2327100504 @default.
- W4313236829 cites W2341624644 @default.
- W4313236829 cites W2467400748 @default.
- W4313236829 cites W2611157265 @default.
- W4313236829 cites W2784432193 @default.
- W4313236829 cites W2787252987 @default.
- W4313236829 cites W2809240611 @default.
- W4313236829 cites W2811443445 @default.
- W4313236829 cites W2888436131 @default.
- W4313236829 cites W2889272453 @default.
- W4313236829 cites W2889555425 @default.
- W4313236829 cites W2952832141 @default.
- W4313236829 cites W2953150923 @default.
- W4313236829 cites W2997878828 @default.
- W4313236829 cites W3033113381 @default.
- W4313236829 cites W3096666793 @default.
- W4313236829 cites W3098269892 @default.
- W4313236829 cites W3126498987 @default.
- W4313236829 cites W3126568646 @default.
- W4313236829 cites W3128474010 @default.
- W4313236829 cites W3139057296 @default.
- W4313236829 cites W3143644407 @default.
- W4313236829 cites W3155775859 @default.
- W4313236829 cites W3155955023 @default.
- W4313236829 cites W3181257149 @default.
- W4313236829 cites W3187914111 @default.
- W4313236829 cites W3204514828 @default.
- W4313236829 cites W3206212437 @default.
- W4313236829 cites W3208259961 @default.
- W4313236829 cites W4200256695 @default.
- W4313236829 cites W4210404500 @default.
- W4313236829 cites W4223525283 @default.
- W4313236829 cites W4224243085 @default.
- W4313236829 cites W4226128774 @default.
- W4313236829 cites W4235639095 @default.
- W4313236829 cites W4249014345 @default.
- W4313236829 cites W4255017148 @default.
- W4313236829 cites W4281654978 @default.
- W4313236829 cites W4283012085 @default.
- W4313236829 cites W4283018287 @default.
- W4313236829 cites W4292133523 @default.
- W4313236829 cites W4366111329 @default.
- W4313236829 doi "https://doi.org/10.1021/jacs.2c08513" @default.
- W4313236829 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36574729" @default.
- W4313236829 hasPublicationYear "2022" @default.
- W4313236829 type Work @default.
- W4313236829 citedByCount "8" @default.
- W4313236829 countsByYear W43132368292023 @default.
- W4313236829 crossrefType "journal-article" @default.
- W4313236829 hasAuthorship W4313236829A5004446230 @default.
- W4313236829 hasAuthorship W4313236829A5005862481 @default.
- W4313236829 hasAuthorship W4313236829A5008988198 @default.
- W4313236829 hasAuthorship W4313236829A5013531433 @default.
- W4313236829 hasAuthorship W4313236829A5070408514 @default.
- W4313236829 hasAuthorship W4313236829A5078281888 @default.
- W4313236829 hasAuthorship W4313236829A5079382262 @default.
- W4313236829 hasAuthorship W4313236829A5083525289 @default.
- W4313236829 hasAuthorship W4313236829A5088703400 @default.
- W4313236829 hasBestOaLocation W43132368292 @default.
- W4313236829 hasConcept C116569031 @default.
- W4313236829 hasConcept C134121241 @default.
- W4313236829 hasConcept C161790260 @default.