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Thomas J. Struble
Researcher at Massachusetts Institute of Technology
Publications - 14
Citations - 603
Thomas J. Struble is an academic researcher from Massachusetts Institute of Technology. The author has contributed to research in topics: Enantioselective synthesis & Catalysis. The author has an hindex of 7, co-authored 14 publications receiving 347 citations. Previous affiliations of Thomas J. Struble include Vanderbilt University.
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Journal ArticleDOI
Using Machine Learning To Predict Suitable Conditions for Organic Reactions.
TL;DR: A neural-network model is developed to predict the chemical context (catalyst, solvent, and reagent), as well as the temperature most suitable for any particular organic reaction, which is illustrated through several examples spanning a range of common reaction classes.
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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.
Thomas J. Struble,Juan C. Alvarez,Scott P. Brown,Milan Chytil,Justin S. Cisar,Renee L. DesJarlais,Ola Engkvist,Scott Alan Frank,Daniel Rodriguez Greve,Daniel J. Griffin,Xinjun Hou,Jeffrey W. Johannes,Constantine Kreatsoulas,Brian R. Lahue,Miriam Mathea,Georg Mogk,Christos A. Nicolaou,Andrew Palmer,Daniel J. Price,Richard I. Robinson,Sebastian Salentin,Li Xing,Tommi S. Jaakkola,William H. Green,Regina Barzilay,Connor W. Coley,Klavs F. Jensen +26 more
TL;DR: How predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS member companies, and the outlook for this field are shared.
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Enantioselective small molecule synthesis by carbon dioxide fixation using a dual Brønsted acid/base organocatalyst.
TL;DR: A metal-free small molecule catalyst is described that achieves the three component reaction between a homoallylic alcohol, carbon dioxide, and an electrophilic source of iodine and Cyclic carbonates are formed enantioselectively.
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Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Yanfei Guan,Connor W. Coley,Haoyang Wu,Duminda S. Ranasinghe,Esther Heid,Thomas J. Struble,Lagnajit Pattanaik,William H. Green,Klavs F. Jensen +8 more
TL;DR: A new method is introduced that combines machine-learned reaction representation with selected quantum mechanical descriptors to predict regio-selectivity in general substitution reactions, and requires approximately only 70 ms per reaction to predict the selectivity from reaction SMILES strings.
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Catalytic, Enantioselective Synthesis of Cyclic Carbamates from Dialkyl Amines by CO2-Capture: Discovery, Development, and Mechanism
Roozbeh Yousefi,Thomas J. Struble,Jenna L. Payne,Mahesh Vishe,Nathan D. Schley,Jeffrey N. Johnston +5 more
TL;DR: An enantioselective synthesis of cyclic carbamates in which carbon dioxide engages an unsaturated basic amine is described, facilitated by a bifunctional organocatalyst designed to stabilize a carbamic acid intermediate while activating it toward subsequent enantiOSElective carbon-oxygen bond formation.