| 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 | 389 | 2018 |
| 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 | 214 | 2020 |
| 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 | 129 | 2015 |
| 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 | 120 | 2021 |
| 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 | 73 | 2018 |
| 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 | 53 | 2020 |
| 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 | 30 | 2018 |
| Synthesis of 1, 3-diols by O-nucleophile additions to activated alkenes D Gamba-Sánchez, J Prunet Synthesis 50 (20), 3997-4007, 2018 | 20 | 2018 |
| 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 | 15 | 2020 |
| 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 | 12 | 2021 |
| 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 | 11 | 2020 |
| Roadmap to pharmaceutically relevant reactivity models leveraging high-throughput experimentation J Xu, D Kalyani, T Struble, S Dreher, S Krska, SL Buchwald, KF Jensen | 10 | 2022 |
| 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 | 9 | 2020 |
| 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 | 7 | 2018 |
| 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 | 1 | 2022 |
| ASKCOS: an open source software suite for synthesis planning Z Tu, SJ Choure, MH Fong, J Roh, I Levin, K Yu, JF Joung, N Morgan, ... arXiv preprint arXiv:2501.01835, 2025 | | 2025 |
| 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 |