Zobrazeno 1 - 10 of 301 pro vyhledávání: '"J. Henle"'
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Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts
Autor: Rebecca T. Ruck, Kevin M. Belyk, Robert P. Sheridan, Bangping Xiang, Katrina W. Lexa, Scott E. Denmark, Edward C. Sherer, Jeremy J. Henle
Publikováno v: Organic Process Research & Development. 26:670-682
Molecular design benefits from a strong partnership between chemical intuition and machine learning. Given the proliferation of machine learning in the small molecule catalyst space, several ideas ...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ad944973723865f0f34405151721140a
https://doi.org/10.1021/acs.oprd.1c00155
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3
Computational methods for training set selection and error assessment applied to catalyst design: guidelines for deciding which reactions to run first and which to run next
Autor: Jeremy J. Henle, Scott E. Denmark, Brennan T. Rose, Andrew F. Zahrt, William T. Darrow
Publikováno v: Reaction Chemistry & Engineering. 6:694-708
The application of machine learning (ML) to problems in homogeneous catalysis has emerged as a promising avenue for catalyst optimization. An important aspect of such optimization campaigns is determining which reactions to run at the outset of exper
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::60275d7b428c4ebe4381d150a16532a0
https://doi.org/10.1039/d1re00013f
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4
Pd-Catalyzed Cross-Coupling of Hindered, Electron-Deficient Anilines with Bulky (Hetero)aryl Halides Using Biaryl Phosphorinane Ligands
Autor: Rafal Swiatowiec, Rodger F. Henry, Jeffrey T. Bien, Jeremy J. Henle, Shardrack O. Asare, Alison M. Wilders, Shashank Shekhar, Amanda L. Wall, Michael C. Haibach
Publikováno v: ACS Catalysis. 10:15008-15018
Biaryl phosphorinane ligands derived from addition of biaryl primary phosphines to trans,trans-dibenzylideneacetone (AlisonPhos and AliPhos) form highly active ligands for Pd-catalyzed coupling of ...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bc9f2ee882d09197879509d5436f1ba5
https://doi.org/10.1021/acscatal.0c04280
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5
Cautionary Guidelines for Machine Learning Studies with Combinatorial Datasets
Autor: Jeremy J. Henle, Scott E. Denmark, Andrew F. Zahrt
Publikováno v: ACS Combinatorial Science. 22:586-591
Regression modeling is becoming increasingly prevalent in organic chemistry as a tool for reaction outcome prediction and mechanistic interrogation. Frequently, to acquire the requisite amount of data for such studies, researchers employ combinatoria
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8182fbb25027132a83930a51d5f78b7f
https://doi.org/10.1021/acscombsci.0c00118
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7
Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis
Autor: Brennan T. Rose, William T. Darrow, Yang Wang, Jeremy J. Henle, Andrew F. Zahrt, Scott E. Denmark
Publikováno v: Journal of the American Chemical Society. 142:11578-11592
Modern, enantioselective catalyst development is driven largely by empiricism. Although this approach has fostered the introduction of most of the existing synthetic methods, it is inherently limited by the skill, creativity, and chemical intuition o
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b00c64adf51b0101222faf5ef17e6ec
https://doi.org/10.1021/jacs.0c04715
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8
Development of the Enabling Route for Glecaprevir via Ring-Closing Metathesis
Autor: Russell D. Cink, Jeremy J. Henle, David R. Hill, Jianzhang Mei, Timothy B. Towne, Kirill A. Lukin, Matthew M. Ravn, Steven C. Cullen, Nandkishor K. Nere, Ahmad Y. Sheikh, Richard D. Bishop, Matthew J. Pelc, Shuang Chen, Bradley D. Gates, Jeffrey M. Kallemeyn, Gang Zhao, Chen Ding, José G. Napolitano, M. Robert Leanna
Publikováno v: Organic Process Research & Development. 24:183-200
Glecaprevir was identified as a potent HCV NS3/4A protease inhibitor, and an enabling synthesis was required to support the preclinical evaluation and subsequent Phase I clinical trials. The enabli...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::204c32c375d134f4abc4b0c8123674bf
https://doi.org/10.1021/acs.oprd.9b00469
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9
Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts
Autor: Jeremy J. Henle, Scott E. Denmark, Andrew F. Zahrt, N. Ian Rinehart
Publikováno v: Accounts of chemical research. 54(9)
Catalyst design in enantioselective catalysis has historically been driven by empiricism. In this endeavor, experimentalists attempt to qualitatively identify trends in structure that lead to a desired catalyst function. In this body of work, we lay
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca21e918548f689466fa856f2bdc7850
https://pubmed.ncbi.nlm.nih.gov/33856771
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10
Fat3 Acts Through Independent Cytoskeletal Effectors to Coordinate Asymmetric Cell Behaviors During Polarized Circuit Assembly
Autor: Jessica Burroughs-Garcia, Evelyn C. Avilés, Steven J. Henle, Lisa V. Goodrich, Alexandra Krol, Michael R. Deans
Publikováno v: SSRN Electronic Journal.
The polarized flow of information through neural circuits depends on the orderly arrangement of neurons, their processes, and their synapses. This polarity emerges sequentially in development, starting with the directed migration of neuronal precurso
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02cf35eecc9c049ad2c7297d5e5ade82
https://doi.org/10.2139/ssrn.3917159
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