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

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2

CACHE挑战赛#3:靶向SARS-CoV-2的Nsp3宏结构域

Herasymenko, Oleksandra; Silva, Madhushika; Correy, Galen J; Abu-Saleh, Abd Al-Aziz A; Ackloo, Suzanne; Arrowsmith, Cheryl; Ashworth, Alan; Ban, Fuqiang; Beck, Hartmut; Bishop, Kevin P; Bohórquez, Hugo J; Bolotokova, Albina; Breznik, Marko; Chau, Irene; Chen, Yu; Cherkasov, Artem; Dehaen, Wim; Della Corte, Dennis; Denzinger, Katrin; Doering, Niklas P; Edfeldt, Kristina; Edwards, Aled; Fayne, Darren; Gentile, Francesco; Gibson, Elisa; Gokdemir, Ozan; Gunnarsson, Anders; Günther, Judith; Irwin, John J; Jensen, Jan Halborg; Harding, Rachel J; Hillisch, Alexander; Hoffer, Laurent; Hogner, Anders; Hutchinson, Ashley; Kandwal, Shubhangi; Karlova, Andrea; Koirala, Kushal; Kotelnikov, Sergei; Kozakov, Dima; Lee, Juyong; Lee, Soowon; Lessel, Uta; Liu, Sijie; Liu, Xuefeng; Loppnau, Peter; Meiler, Jens; Moretti, Rocco; Moroz, Yurii S; Muvva, Charuvaka; Oprea, Tudor I; Paige, Brooks; Pandit, Amit; Park, Keunwan; Poda, Gennady; Protopopov, Mykola V; Pütter, Vera; Ravichandran, Rahul; Rognan, Didier; Rosta, Edina; Sabnis, Yogesh; Scott, Thomas; Seitova, Almagul; Sharma, Purshotam; Sindt, François; Song, Minghu; Steinmann, Casper; Stevens, Rick; Talagayev, Valerij; Tararina, Valentyna V; Tarkhanova, Olga; Tingey, Damon; Trant, John F; Treleaven, Dakota; Tropsha, Alexander; Walters, Patrick; Wells, Jude; Westermaier, Yvonne; Wolber, Gerhard; Wortmann, Lars; Zheng, Shuangjia; Fraser, James S; Schapira, Matthieu

Pharmacokinetics, pathology and efficacy of SARS-CoV-2 main protease inhibitor VPC285785 in a murine model of coronavirus infection.

SARS-CoV-2 主蛋白酶抑制剂 VPC285785 在冠状病毒感染小鼠模型中的药代动力学、病理学和疗效。

Smith Jason R, Toro Ayelen, Sabater Agustina, Kovacic Suzana, Ban Fuqiang, Arevalo Ana P, Crispo Martina, Gueron Geraldine, Young Robert N, Cherkasov Artem

5'-S-(3-Aminophenyl)-5'-thioadenosine, a Novel Chemoprotective Agent for Reducing Toxic Side Effects of Fluorouracil in Treatment of MTAP-Deficient Cancers.

5'-S-(3-氨基苯基)-5'-硫代腺苷,一种新型化学保护剂,可减少氟尿嘧啶治疗MTAP缺陷型癌症的毒副作用

Zhang Si, Xue Hui, Wong Nelson K Y, Doerksen Thomas, Ban Fuqiang, Aderson Shawn, Volik Stanislav, Lin Yen-Yi, Dai Zhongye, Bratanovic Ivica, Cheng Hongwei, Collins Colin, Cherkasov Artem, Wulff Jeremy E, Wang Yuzhuo

Structure-based discovery of inhibitors of Mac1 domain of nonstructural protein-3 of SARS-CoV-2 by machine learning-augmented screening of chemical space

基于结构的SARS-CoV-2非结构蛋白3 Mac1结构域抑制剂的发现:机器学习增强化学空间筛选

Ban, Fuqiang; Ravichandran, Rahul; Correy, Galen J; Herasymenko, Oleksandra; Silva, Madhushika; Ackloo, Suzanne; Bolotokova, Albina; Chau, Irene; Gibson, Elisa; Harding, Rachel; Hutchinson, Ashley; Loppnau, Peter; Fraser, James S; Schapira, Matthieu; Cherkasov, Artem; Gentile, Francesco

In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

利用深度对接和自由能模拟对LRRK2 WDR结构域抑制剂进行计算机筛选

Gutkin, Evgeny; Gusev, Filipp; Gentile, Francesco; Ban, Fuqiang; Koby, S Benjamin; Narangoda, Chamali; Isayev, Olexandr; Cherkasov, Artem; Kurnikova, Maria G

Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules

利用共识深度对接技术,自动发现SARS-CoV-2主蛋白酶的非共价抑制剂,该技术对400亿个小分子进行了分析。

Gentile, Francesco; Fernandez, Michael; Ban, Fuqiang; Ton, Anh-Tien; Mslati, Hazem; Perez, Carl F; Leblanc, Eric; Yaacoub, Jean Charle; Gleave, James; Stern, Abraham; Wong, Bill; Jean, François; Strynadka, Natalie; Cherkasov, Artem

Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery

深度对接:一种用于增强基于结构的药物发现的深度学习平台

Gentile, Francesco; Agrawal, Vibudh; Hsing, Michael; Ton, Anh-Tien; Ban, Fuqiang; Norinder, Ulf; Gleave, Martin E; Cherkasov, Artem

Computer-Aided Ligand Discovery for Estrogen Receptor Alpha

计算机辅助雌激素受体α配体发现

Bafna, Divya; Ban, Fuqiang; Rennie, Paul S; Singh, Kriti; Cherkasov, Artem

Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds

通过对13亿种化合物进行深度对接,快速鉴定SARS-CoV-2主蛋白酶的潜在抑制剂

Ton, Anh-Tien; Gentile, Francesco; Hsing, Michael; Ban, Fuqiang; Cherkasov, Artem

How Leptin Regulates Cells Involved in Insulin Secretion♦: Leptin Regulates K(ATP) Channel Trafficking in Pancreatic β-Cells by a Signaling Mechanism Involving AMP-activated Protein Kinase (AMPK) and cAMP-dependent Protein Kinase (PKA)

瘦素如何调节参与胰岛素分泌的细胞♦:瘦素通过涉及 AMP 激活蛋白激酶 (AMPK) 和 cAMP 依赖性蛋白激酶 (PKA) 的信号机制调节胰腺 β 细胞中的 K(ATP) 通道转运。

Li, Zheng; Lee, Ashley S E; Bracher, Susanne; Jung, Heinrich; Paz, Aviv; Kumar, Jay P; Abramson, Jeff; Quick, Matthias; Shi, Lei; Dalal, Kush; Roshan-Moniri, Mani; Sharma, Aishwariya; Li, Huifang; Ban, Fuqiang; Hessein, Mohamed; Hsing, Michael; Singh, Kriti; LeBlanc, Eric; Dehm, Scott; Tomlinson Guns, Emma S; Cherkasov, Artem; Rennie, Paul S; Samarelli, Anna Valeria; Riccitelli, Elena; Bizzozero, Laura; Silveira, Tatiana Nunes; Seano, Giorgio; Pergolizzi, Margherita; Vitagliano, Grazia; Cascone, Ilaria; Carpentier, Gilles; Bottos, Alessia; Primo, Luca; Bussolino, Federico; Arese, Marco; Li, Yiwei; Wang, Zhiwei; Kong, Dejuan; Murthy, Shalini; Dou, Q Ping; Sheng, Shijie; Reddy, G Prem Veer; Sarkar, Fazlul H