| Improved description of sulfur charge anisotropy in OPLS force fields: model development and parameterization XC Yan, MJ Robertson, J Tirado-Rives, WL Jorgensen The Journal of Physical Chemistry B 121 (27), 6626-6636, 2017 | 38 | 2017 |
| Cooperative effects and optimal halogen bonding motifs for self-assembling systems XC Yan, P Schyman, WL Jorgensen The Journal of Physical Chemistry A 118 (15), 2820-2826, 2014 | 34 | 2014 |
| Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination XC Yan, AJ Metrano, MJ Robertson, NC Abascal, J Tirado-Rives, ... ACS catalysis 8 (11), 9968-9979, 2018 | 33 | 2018 |
| Augmenting hit identification by virtual screening techniques in small molecule drug discovery XC Yan, JM Sanders, YD Gao, M Tudor, AM Haidle, DJ Klein, A Converso, ... Journal of chemical information and modeling 60 (9), 4144-4152, 2020 | 31 | 2020 |
| Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors MH Keylor, A Gulati, SD Kattar, RE Johnson, RW Chau, KA Margrey, ... Journal of Medicinal Chemistry 65 (1), 838-856, 2021 | 25 | 2021 |
| Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors A Gulati, CS Yeung, B Lapointe, SD Kattar, H Gunaydin, JD Scott, ... RSC Medicinal Chemistry 12 (7), 1164-1173, 2021 | 11 | 2021 |
| Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1H-Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson’s Disease DA Candito, V Simov, A Gulati, S Kattar, RW Chau, BT Lapointe, ... Journal of Medicinal Chemistry 65 (24), 16801-16817, 2022 | 10 | 2022 |
| Hydration properties and solvent effects for all-atom solutes in polarizable coarse-grained water XC Yan, J Tirado-Rives, WL Jorgensen The Journal of Physical Chemistry B 120 (33), 8102-8114, 2016 | 9 | 2016 |
| N-heteroaryl indazole derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof V Simov, WP Kaplan, JJ Acton III, MJ Ardolino, JL Chen, PH Fuller, ... US Patent App. 17/286,870, 2021 | 2 | 2021 |
| 2-aminoquinazolines as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof JJ Acton III, R Chau, PH Fuller, A Gulati, RE Johnson, S Kattar, MH Keylor, ... US Patent App. 18/041,849, 2023 | 1 | 2023 |
| 1-pyrazolyl, 5-, 6-disubstituted indazole derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof H Zhou, JJ Acton III, MJ Ardolino, YH Chen, PH Fuller, A Gulati, ... US Patent App. 17/614,732, 2022 | 1 | 2022 |
| N-(heteroaryl) quinazolin-2-amine derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof MH Keylor, MJ Ardolino, RW Chau, PH Fuller, A Gulati, RE Johnson, ... US Patent App. 17/769,814, 2023 | | 2023 |
| N-heteroaryl indazole derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof US Patent US20210395236A1, 2021 | | 2021 |
| Il4i1 inhibitors and methods of use WO Patent WO2021226003A1, 2021 | | 2021 |
| N-(heteroaryl) quinazolin-2-amine derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof WO Patent WO2021080929A1, 2021 | | 2021 |
| 1-pyrazolyl, 5-, 6- disubstituted indazole derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof WO Patent WO2020247298A3, 2021 | | 2021 |
| 1-pyrazolyl, 5-, 6- disubstituted indazole derivatives as lrrk2 inhibitors, pharmaceutical compositions, and uses thereof WO Patent WO2020247298A2, 2020 | | 2020 |
| No one-size-fits-all: Evaluation of free energy methods for drug discovery campaigns K Armacost, XC Yan, Z Guo, E Metwally, H Gunaydin, B Sherborne ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
