| A SARS-CoV-2 protein interaction map reveals targets for drug repurposing DE Gordon, GM Jang, M Bouhaddou, J Xu, K Obernier, KM White, ... Nature 583 (7816), 459-468, 2020 | 4688 | 2020 |
| Ultra-large library docking for discovering new chemotypes J Lyu, S Wang, TE Balius, I Singh, A Levit, YS Moroz, MJ O’Meara, T Che, ... Nature 566 (7743), 224-229, 2019 | 845 | 2019 |
| Structure of a hallucinogen-activated Gq-coupled 5-HT2A serotonin receptor K Kim, T Che, O Panova, JF DiBerto, J Lyu, BE Krumm, D Wacker, ... Cell 182 (6), 1574-1588. e19, 2020 | 392 | 2020 |
| A practical guide to large-scale docking BJ Bender, S Gahbauer, A Luttens, J Lyu, CM Webb, RM Stein, EA Fink, ... Nature protocols 16 (10), 4799-4832, 2021 | 372 | 2021 |
| Drug-induced phospholipidosis confounds drug repurposing for SARS-CoV-2 TA Tummino, VV Rezelj, B Fischer, A Fischer, MJ O’meara, B Monel, ... Science 373 (6554), 541-547, 2021 | 187 | 2021 |
| Structures of the σ2 receptor enable docking for bioactive ligand discovery A Alon, J Lyu, JM Braz, TA Tummino, V Craik, MJ O’Meara, CM Webb, ... Nature 600 (7890), 759-764, 2021 | 152 | 2021 |
| Modeling the expansion of virtual screening libraries J Lyu, JJ Irwin, BK Shoichet Nature chemical biology 19 (6), 712-718, 2023 | 100 | 2023 |
| Property-unmatched decoys in docking benchmarks RM Stein, Y Yang, TE Balius, MJ O’Meara, J Lyu, J Young, K Tang, ... Journal of chemical information and modeling 61 (2), 699-714, 2021 | 88 | 2021 |
| Discovery of peptide inhibitors targeting human programmed death 1 (PD-1) receptor Q Li, L Quan, J Lyu, Z He, X Wang, J Meng, Z Zhao, L Zhu, X Liu, H Li Oncotarget 7 (40), 64967, 2016 | 50 | 2016 |
| Selectivity challenges in docking screens for GPCR targets and antitargets DR Weiss, J Karpiak, XP Huang, MF Sassano, J Lyu, BL Roth, ... Journal of medicinal chemistry 61 (15), 6830-6845, 2018 | 40 | 2018 |
| Design, Synthesis, and Biological Evaluation of Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-diones as Potent and Selective Epidermal Growth Factor Receptor (EGFR … Y Hao, J Lyu, R Qu, Y Tong, D Sun, F Feng, L Tong, T Yang, Z Zhao, ... Journal of Medicinal Chemistry 61 (13), 5609-5622, 2018 | 35 | 2018 |
| Antiproliferative and apoptosis-inducing activities of novel naphthalimide–cyclam conjugates through dual topoisomerase (topo) I/II inhibition S Tan, D Sun, J Lyu, X Sun, F Wu, Q Li, Y Yang, J Liu, X Wang, Z Chen, ... Bioorganic & Medicinal Chemistry 23 (17), 5672-5680, 2015 | 32 | 2015 |
| Discovery and Rational Design of Pteridin-7(8H)-one-Based Inhibitors Targeting FMS-like Tyrosine Kinase 3 (FLT3) and Its Mutants D Sun, Y Yang, J Lyu, W Zhou, W Song, Z Zhao, Z Chen, Y Xu, H Li Journal of Medicinal Chemistry 59 (13), 6187-6200, 2016 | 31 | 2016 |
| AlphaFold2 structures guide prospective ligand discovery J Lyu, N Kapolka, R Gumpper, A Alon, L Wang, MK Jain, X Barros-Álvarez, ... Science, eadn6354, 2024 | 30 | 2024 |
| Large library docking for novel SARS‐CoV‐2 main protease non‐covalent and covalent inhibitors EA Fink, C Bardine, S Gahbauer, I Singh, TC Detomasi, K White, S Gu, ... Protein Science 32 (8), e4712, 2023 | 18 | 2023 |
| Phospholipidosis is a shared mechanism underlying the in vitro antiviral activity of many repurposed drugs against SARS-CoV-2 TA Tummino, VV Rezelj, B Fischer, A Fischer, MJ O’Meara, B Monel, ... bioRxiv, 2021 | 10 | 2021 |
| Structure-Guided Design of C4-alkyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-ones as Potent and Mutant-Selective Epidermal Growth Factor Receptor (EGFR … Y Hao, J Lyu, R Qu, D Sun, Z Zhao, Z Chen, J Ding, H Xie, Y Xu, H Li Scientific Reports 7 (1), 3830, 2017 | 9 | 2017 |
| AlphaFold2 structures template ligand discovery J Lyu, N Kapolka, R Gumpper, A Alon, L Wang, MK Jain, X Barros-Álvarez, ... BioRxiv, 2023.12. 20.572662, 2024 | 8 | 2024 |
| Crystal structures of the σ2 receptor template large-library docking for selective chemotypes active in vivo A Alon, J Lyu, JM Braz, TA Tummino, V Craik, MJ O’Meara, CM Webb, ... bioRxiv, 2021.04. 29.441652, 2021 | 7 | 2021 |
| Publisher Correction: A practical guide to large-scale docking BJ Bender, S Gahbauer, A Luttens, J Lyu, CM Webb, RM Stein, EA Fink, ... Nature protocols 17 (1), 177, 2022 | 3 | 2022 |
Brian ShoichetProfessor of Pharmaceutical Chemistry, University of California, San FranciscoVerified email at cgl.ucsf.edu
