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Thomas Struble
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Using machine learning to predict suitable conditions for organic reactions
H Gao, TJ Struble, CW Coley, Y Wang, WH Green, KF Jensen
ACS central science 4 (11), 1465-1476, 2018
3212018
Current and future roles of artificial intelligence in medicinal chemistry synthesis
TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ...
Journal of medicinal chemistry 63 (16), 8667-8682, 2020
1732020
Enantioselective small molecule synthesis by carbon dioxide fixation using a dual Brønsted acid/base organocatalyst
BA Vara, TJ Struble, W Wang, MC Dobish, JN Johnston
Journal of the American Chemical Society 137 (23), 7302-7305, 2015
1252015
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Y Guan, CW Coley, H Wu, D Ranasinghe, E Heid, TJ Struble, L Pattanaik, ...
Chemical Science 12 (6), 2198-2208, 2021
1022021
Catalytic, Enantioselective Synthesis of Cyclic Carbamates from Dialkyl Amines by CO2-Capture: Discovery, Development, and Mechanism
R Yousefi, TJ Struble, JL Payne, M Vishe, ND Schley, JN Johnston
Journal of the American Chemical Society 141 (1), 618-625, 2018
602018
Multitask prediction of site selectivity in aromatic C–H functionalization reactions
TJ Struble, CW Coley, KF Jensen
Reaction Chemistry & Engineering 5 (5), 896-902, 2020
462020
Enantioselective Organocatalytic Amine-Isocyanate Capture-Cyclization: Regioselective Alkene Iodoamination for the Synthesis of Chiral Cyclic Ureas
TJ Struble, HM Lankswert, M Pink, JN Johnston
ACS catalysis 8 (12), 11926-11931, 2018
262018
Synthesis of 1, 3-diols by O-nucleophile additions to activated alkenes
D Gamba-Sánchez, J Prunet
Synthesis 50 (20), 3997-4007, 2018
192018
Roadmap to pharmaceutically relevant reactivity models leveraging high-throughput experimentation
J Xu, D Kalyani, T Struble, S Dreher, S Krska, SL Buchwald, KF Jensen
92022
DFT-Based Stereochemical Rationales for the Bifunctional Brønsted Acid/Base-Catalyzed Diastereodivergent and Enantioselective aza-Henry Reactions of α-Nitro Esters
TJ Struble, I Smajlagic, H Foy, T Dudding, JN Johnston
The Journal of organic chemistry 86 (21), 15606-15617, 2021
92021
Identifying the roles of acid–base sites in formation pathways of tolualdehydes from acetaldehyde over MgO-based catalysts
M Lusardi, T Struble, AR Teixeira, KF Jensen
Catalysis Science & Technology 10 (2), 536-548, 2020
82020
Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list
H Gao, CW Coley, TJ Struble, L Li, Y Qian, WH Green, KF Jensen
Reaction Chemistry & Engineering 5 (2), 367-376, 2020
72020
The n-dig-Cyclization (n= 5, 6) of Alkynes Involving Fixation of CO2
B Wang, S Sun, J Cheng
Synlett 29 (14), 1814-1822, 2018
62018
Direct optimization across computer-generated reaction networks balances materials use and feasibility of synthesis plans for molecule libraries
H Gao, J Pauphilet, TJ Struble, CW Coley, KF Jensen
Journal of Chemical Information and Modeling 61 (1), 493-504, 2020
42020
ACCELERATING DRUG DISCOVERY BY HIGH-THROUGHPUT EXPERIMENTATION
JRM Bastidas, A El Marrouni, MI Chiriac, T Struble, D Kalyani
2022 Medicinal Chemistry Reviews, 443-463, 2022
12022
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
CW Coley, H Wu, R Duminda, E Heid, TJ Struble, L Pattanaik, WH Green, ...
Royal Society of Chemistry (RSC), 2021
2021
Combined Synthesis Planning for Synthetic Drugs on the WHO Essential Medicines List
H Gao, C Coley, T Struble, L Li, Y Qian, W Green, KF Jensen
2019 AIChE Annual Meeting, 2019
2019
Machine learning for organic chemistry reaction prediction and retrosynthesis
C Coley, T Struble, H Gao, X Wang, W Lin, R Barzilay, T Jaakkola, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Organocatalytic Synthesis of Enantioenriched Five-and Six-Membered Cyclic Ureas
V Snieckus, MAJ Miah
Synfacts 15 (04), 0349, 2019
2019
Using Machine Learning to Recommend Reaction Conditions and Quantifying Similarity of Catalysts, Solvents, and Reagents
H Gao, T Struble, C Coley, W Green, KF Jensen
2018 AIChE Annual Meeting, 2018
2018
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