日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Discovery of AVI-6451, a Potent and Selective Inhibitor of the SARS-CoV-2 ADP-Ribosylhydrolase Mac1 with Oral Efficacy In Vivo

发现 AVI-6451,一种强效且选择性的 SARS-CoV-2 ADP-核糖水解酶 Mac1 抑制剂,具有体内口服疗效

Jaishankar, Priyadarshini; Correy, Galen J; Matsui, Yusuke; Togo, Takaya; Rachman, Moira M; Stevens, Maisie G V; Hantz, Eric R; Zheng, Jeffrey; Diolaiti, Morgan E; Montano, Mauricio; Taha, Taha Y; Rosecrans, Julia; Pampel, Julius; Krogan, Nevan J; Shoichet, Brian K; Ashworth, Alan; Ott, Melanie; Fraser, James S; Renslo, Adam R

Large Library Docking for Polypharmacology

用于多药理学的大型库对接

Wu, Yujin; Vigneron, Seth; Braz, Joao; Srinivasan, Karthik; Fink, Elissa A; Huang, Xi-Ping; Xu, Xinyu; Huebner, Harald; Kim, Joseph Y; Wang, Jing; Pfeiffer, Tara; Sakamoto, Kensuke; Radchenko, Dmytro S; Rodriguiz, Ramona M; Moroz, Yurii S; Irwin, John J; Gmeiner, Peter; Billesboelle, Christian; Roth, Bryan L; Basbaum, Allan I; Manglik, Aashish; Wetsel, William C; Shoichet, Brian K

Discovery of Coronavirus Main Protease Inhibitors with Enhanced Brain Exposure and Potent Oral Efficacy in SARS-CoV-2 and MERS Infection Models

在SARS-CoV-2和MERS感染模型中发现具有增强脑暴露和强效口服疗效的冠状病毒主要蛋白酶抑制剂

Lizzadro, Luca; Li, Jiapeng; Taha, Taha Y; Degotte, Gilles; Detomasi, Tyler C; Zapatero-Belinchon, Francisco J; Hantz, Eric R; Huang, Sijie; Matsui, Yusuke; Henderson, Will R; McCann, Jack T; Montano, Mauricio; Rosecrans, Julia; Torres Pomares, Daniel F; McGovern, Briana L; Diaz-Tapia, Randy; Benjamin, Jared; Gordon, Mary E; Suazo, Isidora D; Settineri, Nicholas S; Diallo, Amy; Krogan, Nevan J; Shoichet, Brian K; Verba, Kliment A; Albrecht, Randy; García-Sastre, Adolfo; White, Kris M; Ott, Melanie; Craik, Charles S; Renslo, Adam R

Drug-Induced Phospholipidosis as an Artifact in Antiviral Drug Repurposing

药物诱导的磷脂沉积症是抗病毒药物再利用中的一种假象

Glenn, Isabella S; Paris, Lu; White, Alex D; Garda, Virginia G; Montano, Mauricio; Khalid, Mir M; Kao, Aimee W; Ott, Melanie; Shoichet, Brian K

The selectivity implications of docking libraries with greater and lesser similarities to bio-like molecules

对接库与生物分子相似度高低的影响

Hall, Brendan W; Sakamoto, Kensuke; Huang, Xi-Ping; Irwin, John J; Shoichet, Brian K; Roth, Bryan L

Library docking for Cannabinoid-2 Receptor ligands

大麻素-2受体配体的库对接

Rachman, Moira M; Iliopoulos-Tsoutsouvas, Christos; Sacco, Michael D; Xu, Xinyu; Wu, Cheng-Guo; Santos, Emma; Glenn, Isabella S; Paris, Lu; Cahill, Michelle K; Ganapathy, Suthakar; Tummino, Tia A; Moroz, Yurii S; Radchenko, Dmytro S; Okorie, Meri; Tawfik, Vivianne; Irwin, John J; Makriyannis, Alexandros; Skiniotis, Georgios; Shoichet, Brian K

Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects.

针对副作用较小的 1 型大麻素受体激动剂的虚拟库对接

Tummino Tia A, Iliopoulos-Tsoutsouvas Christos, Braz Joao M, O'Brien Evan S, Stein Reed M, Craik Veronica, Tran Ngan K, Ganapathy Suthakar, Liu Fangyu, Shiimura Yuki, Tong Fei, Ho Thanh C, Radchenko Dmytro S, Moroz Yurii S, Rosado Sian Rodriguez, Bhardwaj Karnika, Benitez Jorge, Liu Yongfeng, Kandasamy Herthana, Normand Claire, Semache Meriem, Sabbagh Laurent, Glenn Isabella, Irwin John J, Kumar Kaavya Krishna, Makriyannis Alexandros, Basbaum Allan I, Shoichet Brian K

The impact of library size and scale of testing on virtual screening

库规模和测试规模对虚拟筛选的影响

Liu, Fangyu; Mailhot, Olivier; Glenn, Isabella S; Vigneron, Seth F; Bassim, Violla; Xu, Xinyu; Fonseca-Valencia, Karla; Smith, Matthew S; Radchenko, Dmytro S; Fraser, James S; Moroz, Yurii S; Irwin, John J; Shoichet, Brian K

Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.

基于形状片段连接和主动学习探索 SARS-CoV-2 宏结构域的结构-活性关系

Correy Galen J, Rachman Moira M, Togo Takaya, Gahbauer Stefan, Doruk Yagmur U, Stevens Maisie G V, Jaishankar Priyadarshini, Kelley Brian, Goldman Brian, Schmidt Molly, Kramer Trevor, Radchenko Dmytro S, Moroz Yurii S, Ashworth Alan, Riley Patrick, Shoichet Brian K, Renslo Adam R, Walters W Patrick, Fraser James S

Discovery of a functionally selective serotonin receptor (5-HT(1A)R) agonist for the treatment of pain.

发现一种功能选择性血清素受体(5-HT(1A)R)激动剂用于治疗疼痛

Ullrich Annika, Schneider Johannes, Braz João M, Neu Eduard, Staffen Nico, Stanek Markus, Bláhová Jana, Hove Tamsanqa, Albert Tamara, Allikalt Anni, Löber Stefan, Bhardwaj Karnika, Rodriguez-Rosado Sian, Fink Elissa, Rasmussen Tim, Hübner Harald, Inoue Asuka, Shoichet Brian K, Basbaum Allan I, Böttcher Bettina, Weikert Dorothee, Gmeiner Peter