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

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

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

Click Chemistry-Enabled Parallel Synthesis of N-Acyl Sulfonamides and Their Evaluation as Carbonic Anhydrase Inhibitors

点击化学辅助的N-酰基磺酰胺平行合成及其作为碳酸酐酶抑制剂的评价

Gavrylenko, Oleksii V; Vashchenko, Bohdan V; Naumchyk, Vasyl; Sosunovych, Bohdan S; Chuk, Oleksii; Hrabovskyi, Oleksii; Kuchuk, Olga; Pogribna, Alla; Nikitin, Sergiy O; Konovets, Anzhelika I; Brovarets, Volodymyr S; Zozulya, Sergey A; Radchenko, Dmytro S; Grygorenko, Oleksandr O; Moroz, Yurii S

Crystal structure and Hirshfeld surface analysis of 3-(3,5-di-meth-oxy-phen-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazole

3-(3,5-二甲氧基苯基)-5-[6-(1H-吡唑-1-基)吡啶-2-基]-1H-1,2,4-三唑的晶体结构和Hirshfeld表面分析

Seredyuk, Maksym; Shova, Sergiu; Kariaka, Nataliia S; Moroz, Yurii S; Panov, Dmitriy M; Tananaiko, Oksana; Znovjyak, Kateryna

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

AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors

AI增强型自适应虚拟筛选平台可探索690亿个分子,并发现结构验证的FSP1抑制剂

Cecchini, Domiziana; Nigam, AkshatKumar; Tang, Ming; Reis, Joana; Koop, Matt; Gottinger, Andrea; Nicoll, Callum Robert; Wang, Yao; Jayaraj, Abhilash; Çınaroğlu, Süleyman Selim; Törner, Ricarda; Malets, Yehor; Gehev, Minko; Das, Krishna M Padmanabha; Churion, Kelly; Kim, Jongwan; Thomas, Nidhin; Li, Yong; Seo, Hyuk-Soo; Dhe-Paganon, Sirano; Secker, Christopher; Haddadnia, Mohammad; Hasson, Alexander; Li, Minkai; Kumar, Abhishek; Levin-Konigsberg, Roni; Choi, Eun-Bee; Shapiro, Geoffrey I; Cox, Huel; Sebastian, Luke; Braithwaite, Chelsea; Bashyal, Puspalata; Radchenko, Dmytro S; Kumar, Aditya; Yang, Lei; Aquilanti, Pierre-Yves; Gabb, Henry; Alhossary, Amr; Wagner, Gerhard; Aspuru-Guzik, Alán; Moroz, Yurii S; Kalodimos, Charalampos G; Fackeldey, Konstantin; Schuetz, John D; Mattevi, Andrea; Arthanari, Haribabu; Gorgulla, Christoph

Rapid traversal of vast chemical space using machine learning-guided docking screens.

利用机器学习引导的对接筛选快速遍历广阔的化学空间

Luttens Andreas, Cabeza de Vaca Israel, Sparring Leonard, Brea José, Martínez Antón Leandro, Kahlous Nour Aldin, Radchenko Dmytro S, Moroz Yurii S, Loza María Isabel, Norinder Ulf, Carlsson Jens

Ultra-large virtual screening unveils potent agonists of the neuromodulatory orphan receptor GPR139

超大规模虚拟筛选揭示了神经调节孤儿受体 GPR139 的强效激动剂

Cabeza de Vaca, Israel; Trapkov, Boris; Shen, Ling; Vo, Duy Duc; Zhang, Xiaoqun; Yang, Yunting; Pezeshki, Mitra; Zhang, Xuehan; Bällgren, Frida; Saleh, Aljona; Tarnovskiy, Andrii V; Radchenko, Dmytro S; Moroz, Yurii S; Bräuner-Osborne, Hans; Svenningsson, Per; Kihlberg, Jan; Liu, Zhi-Jie; Hauser, Alexander Sebastian; Carlsson, Jens

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

Virtual fragment screening for DNA repair inhibitors in vast chemical space.

在广阔的化学空间中对DNA修复抑制剂进行虚拟片段筛选

Luttens Andreas, Vo Duc Duy, Scaletti Emma R, Wiita Elisée, Almlöf Ingrid, Wallner Olov, Davies Jonathan, Košenina Sara, Meng Liuzhen, Long Maeve, Mortusewicz Oliver, Masuyer Geoffrey, Ballante Flavio, Michel Maurice, Homan Evert, Scobie Martin, Kalderén Christina, Warpman Berglund Ulrika, Tarnovskiy Andrii V, Radchenko Dmytro S, Moroz Yurii S, Kihlberg Jan, Stenmark Pål, Helleday Thomas, Carlsson Jens