Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning
Catalyst design in asymmetric reaction development has traditionally been driven by empiricism, wherein experimentalists attempt to qualitatively recognize structural patterns to improve selectivity. Machine learning algorithms and chemoinformatics can potentially accelerate this process by recogniz...
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| Published in | Science (American Association for the Advancement of Science) Vol. 363; no. 6424 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
18.01.2019
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| Online Access | Get full text |
| ISSN | 1095-9203 0036-8075 1095-9203 |
| DOI | 10.1126/science.aau5631 |
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| Abstract | Catalyst design in asymmetric reaction development has traditionally been driven by empiricism, wherein experimentalists attempt to qualitatively recognize structural patterns to improve selectivity. Machine learning algorithms and chemoinformatics can potentially accelerate this process by recognizing otherwise inscrutable patterns in large datasets. Herein we report a computationally guided workflow for chiral catalyst selection using chemoinformatics at every stage of development. Robust molecular descriptors that are agnostic to the catalyst scaffold allow for selection of a universal training set on the basis of steric and electronic properties. This set can be used to train machine learning methods to make highly accurate predictive models over a broad range of selectivity space. Using support vector machines and deep feed-forward neural networks, we demonstrate accurate predictive modeling in the chiral phosphoric acid-catalyzed thiol addition to
-acylimines. |
|---|---|
| AbstractList | Catalyst design in asymmetric reaction development has traditionally been driven by empiricism, wherein experimentalists attempt to qualitatively recognize structural patterns to improve selectivity. Machine learning algorithms and chemoinformatics can potentially accelerate this process by recognizing otherwise inscrutable patterns in large datasets. Herein we report a computationally guided workflow for chiral catalyst selection using chemoinformatics at every stage of development. Robust molecular descriptors that are agnostic to the catalyst scaffold allow for selection of a universal training set on the basis of steric and electronic properties. This set can be used to train machine learning methods to make highly accurate predictive models over a broad range of selectivity space. Using support vector machines and deep feed-forward neural networks, we demonstrate accurate predictive modeling in the chiral phosphoric acid-catalyzed thiol addition to
-acylimines. |
| Author | Wang, Yang Rose, Brennan T Darrow, William T Henle, Jeremy J Denmark, Scott E Zahrt, Andrew F |
| Author_xml | – sequence: 1 givenname: Andrew F orcidid: 0000-0002-1835-5163 surname: Zahrt fullname: Zahrt, Andrew F organization: Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA – sequence: 2 givenname: Jeremy J orcidid: 0000-0001-9045-1726 surname: Henle fullname: Henle, Jeremy J organization: Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA – sequence: 3 givenname: Brennan T orcidid: 0000-0002-7225-3600 surname: Rose fullname: Rose, Brennan T organization: Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA – sequence: 4 givenname: Yang orcidid: 0000-0002-7584-6188 surname: Wang fullname: Wang, Yang organization: Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA – sequence: 5 givenname: William T orcidid: 0000-0002-4784-0133 surname: Darrow fullname: Darrow, William T organization: Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA – sequence: 6 givenname: Scott E orcidid: 0000-0002-1099-9765 surname: Denmark fullname: Denmark, Scott E email: sdenmark@illinois.edu organization: Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, IL 61801, USA. sdenmark@illinois.edu |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/30655414$$D View this record in MEDLINE/PubMed |
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