| The impact of Library Size and Scale of Testing on Virtual Screening F Liu, O Mailhot, IS Glenn, SF Vigneron, V Bassim, X Xu, ... bioRxiv, 2024.07. 08.602536, 2024 | | 2024 |
| The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening C Bedart, G Shimokura, FG West, TE Wood, RA Batey, JJ Irwin, ... Scientific Data 11 (1), 597, 2024 | | 2024 |
| Structure-based discovery of CFTR potentiators and inhibitors F Liu, AL Kaplan, J Levring, J Einsiedel, S Tiedt, K Distler, NS Omattage, ... Cell, 2024 | | 2024 |
| AlphaFold2 structures guide prospective ligand discovery J Lyu, N Kapolka, R Gumpper, A Alon, L Wang, MK Jain, X Barros-Álvarez, ... Science, eadn6354, 2024 | 2 | 2024 |
| Docking for molecules that bind in a symmetric stack to Alzheimer’s disease tau fibrils with SymDOCK MS Smith, P Kunach, IS Knight, R Kormos, JG Pepe, I Glenn, JJ Irwin, ... Biophysical Journal 123 (3), 298a, 2024 | | 2024 |
| DockOpt: A tool for automatic optimization of docking models IS Knight, O Mailhot, KG Tang, JJ Irwin Journal of Chemical Information and Modeling 64 (3), 1004-1016, 2024 | 2 | 2024 |
| Docking for molecules that bind in a symmetric stack with SymDOCK MS Smith, IS Knight, RC Kormos, JG Pepe, P Kunach, MI Diamond, ... Journal of Chemical Information and Modeling 64 (2), 425-434, 2024 | 1 | 2024 |
| CACHE Challenge# 1: targeting the WDR domain of LRRK2, a Parkinson's Disease associated protein. S Ackloo, CH Arrowsmith, F Ban, CJ Barden, H Beck, J Beranek, ... bioRxiv, 2024.07. 18.603797, 2024 | | 2024 |
| Small vs. large library docking for positive allosteric modulators of the calcium sensing receptor F Liu, CG Wu, CL Tu, I Glenn, J Meyerowitz, AL Kaplan, J Lyu, Z Cheng, ... bioRxiv, 2024 | 1 | 2024 |
| Structure-based discovery of positive allosteric modulators for the calcium sensing receptor. F Liu, CG Wu, CL Tu, I Glenn, J Meyerowitz, AL Kaplan, J Lyu, Z Cheng, ... Biorxiv: the Preprint Server for Biology, 2023 | | 2023 |
| AlphaFold2 structures template ligand discovery J Lyu, N Kapolka, R Gumpper, A Alon, L Wang, MK Jain, X Barros-Álvarez, ... BioRxiv, 2023 | 6 | 2023 |
| A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening C Bedart, G Shimokura, FG West, TE Wood, RA Batey, JJ Irwin, ... | 1 | 2023 |
| Docking for EP4R antagonists active against inflammatory pain S Gahbauer, C DeLeon, JM Braz, V Craik, HJ Kang, X Wan, XP Huang, ... Nature communications 14 (1), 8067, 2023 | 6 | 2023 |
| Selective Agonists of 5-HT2A Receptor and Methods of Use J Ellman, D Confair, OS Kweon, B Roth, K Kim, B Shoichet, A Levit, J Irwin US Patent App. 18/247,057, 2023 | | 2023 |
| DOCK Blaster 2.0-Automated Optimization of Docking Models using Retrospective Docking I Knight, K Tang, O Mailhot, J Irwin | | 2023 |
| 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 | 13 | 2023 |
| Structure-based discovery of inhibitors of the SARS-CoV-2 Nsp14 N7-methyltransferase I Singh, F Li, EA Fink, I Chau, A Li, A Rodriguez-Hernández, I Glenn, ... Journal of Medicinal Chemistry 66 (12), 7785-7803, 2023 | 18 | 2023 |
| Modeling the expansion of virtual screening libraries J Lyu, JJ Irwin, BK Shoichet Nature chemical biology 19 (6), 712-718, 2023 | 86 | 2023 |
| Structure-based discovery of conformationally selective inhibitors of the serotonin transporter I Singh, A Seth, CB Billesbølle, J Braz, RM Rodriguiz, K Roy, B Bekele, ... Cell 186 (10), 2160-2175. e17, 2023 | 24 | 2023 |
| Illuminating the druggable genome through patent bioactivity data MP Magariños, A Gaulton, E Félix, T Kiziloren, R Arcila, TI Oprea, ... PeerJ 11, e15153, 2023 | 7 | 2023 |
Brian ShoichetProfessor of Pharmaceutical Chemistry, University of California, San Francisco在 cgl.ucsf.edu 的电子邮件经过验证
