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

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

Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

量子计算增强算法揭示潜在的KRAS抑制剂

Ghazi Vakili, Mohammad; Gorgulla, Christoph; Snider, Jamie; Nigam, AkshatKumar; Bezrukov, Dmitry; Varoli, Daniel; Aliper, Alex; Polykovsky, Daniil; Padmanabha Das, Krishna M; Cox Iii, Huel; Lyakisheva, Anna; Hosseini Mansob, Ardalan; Yao, Zhong; Bitar, Lela; Tahoulas, Danielle; Čerina, Dora; Radchenko, Eugene; Ding, Xiao; Liu, Jinxin; Meng, Fanye; Ren, Feng; Cao, Yudong; Stagljar, Igor; Aspuru-Guzik, Alán; Zhavoronkov, Alex

Structural pharmacology of SV2A reveals an allosteric modulation mechanism in the major facilitator superfamily

SV2A的结构药理学揭示了主要促进因子超家族中的变构调节机制

Pidathala, Shabareesh; Chen, Xiao; Dai, Yaxin; Nguyen, Long N; Gorgulla, Christoph; Niu, Yiming; Liu, Fangyu; Lee, Chia-Hsueh

A community effort in SARS-CoV-2 drug discovery

社区在SARS-CoV-2药物研发方面的努力

Schimunek, Johannes; Seidl, Philipp; Elez, Katarina; Hempel, Tim; Le, Tuan; Noé, Frank; Olsson, Simon; Raich, Lluís; Winter, Robin; Gokcan, Hatice; Gusev, Filipp; Gutkin, Evgeny M; Isayev, Olexandr; Kurnikova, Maria G; Narangoda, Chamali H; Zubatyuk, Roman; Bosko, Ivan P; Furs, Konstantin V; Karpenko, Anna D; Kornoushenko, Yury V; Shuldau, Mikita; Yushkevich, Artsemi; Benabderrahmane, Mohammed B; Bousquet-Melou, Patrick; Bureau, Ronan; Charton, Beatrice; Cirou, Bertrand C; Gil, Gérard; Allen, William J; Sirimulla, Suman; Watowich, Stanley; Antonopoulos, Nick; Epitropakis, Nikolaos; Krasoulis, Agamemnon; Itsikalis, Vassilis; Theodorakis, Stavros; Kozlovskii, Igor; Maliutin, Anton; Medvedev, Alexander; Popov, Petr; Zaretckii, Mark; Eghbal-Zadeh, Hamid; Halmich, Christina; Hochreiter, Sepp; Mayr, Andreas; Ruch, Peter; Widrich, Michael; Berenger, Francois; Kumar, Ashutosh; Yamanishi, Yoshihiro; Zhang, Kam Y J; Bengio, Emmanuel; Bengio, Yoshua; Jain, Moksh J; Korablyov, Maksym; Liu, Cheng-Hao; Marcou, Gilles; Glaab, Enrico; Barnsley, Kelly; Iyengar, Suhasini M; Ondrechen, Mary Jo; Haupt, V Joachim; Kaiser, Florian; Schroeder, Michael; Pugliese, Luisa; Albani, Simone; Athanasiou, Christina; Beccari, Andrea; Carloni, Paolo; D'Arrigo, Giulia; Gianquinto, Eleonora; Goßen, Jonas; Hanke, Anton; Joseph, Benjamin P; Kokh, Daria B; Kovachka, Sandra; Manelfi, Candida; Mukherjee, Goutam; Muñiz-Chicharro, Abraham; Musiani, Francesco; Nunes-Alves, Ariane; Paiardi, Giulia; Rossetti, Giulia; Sadiq, S Kashif; Spyrakis, Francesca; Talarico, Carmine; Tsengenes, Alexandros; Wade, Rebecca C; Copeland, Conner; Gaiser, Jeremiah; Olson, Daniel R; Roy, Amitava; Venkatraman, Vishwesh; Wheeler, Travis J; Arthanari, Haribabu; Blaschitz, Klara; Cespugli, Marco; Durmaz, Vedat; Fackeldey, Konstantin; Fischer, Patrick D; Gorgulla, Christoph; Gruber, Christian; Gruber, Karl; Hetmann, Michael; Kinney, Jamie E; Padmanabha Das, Krishna M; Pandita, Shreya; Singh, Amit; Steinkellner, Georg; Tesseyre, Guilhem; Wagner, Gerhard; Wang, Zi-Fu; Yust, Ryan J; Druzhilovskiy, Dmitry S; Filimonov, Dmitry A; Pogodin, Pavel V; Poroikov, Vladimir; Rudik, Anastassia V; Stolbov, Leonid A; Veselovsky, Alexander V; De Rosa, Maria; De Simone, Giada; Gulotta, Maria R; Lombino, Jessica; Mekni, Nedra; Perricone, Ugo; Casini, Arturo; Embree, Amanda; Gordon, D Benjamin; Lei, David; Pratt, Katelin; Voigt, Christopher A; Chen, Kuang-Yu; Jacob, Yves; Krischuns, Tim; Lafaye, Pierre; Zettor, Agnès; Rodríguez, M Luis; White, Kris M; Fearon, Daren; Von Delft, Frank; Walsh, Martin A; Horvath, Dragos; Brooks, Charles L 3rd; Falsafi, Babak; Ford, Bryan; García-Sastre, Adolfo; Yup Lee, Sang; Naffakh, Nadia; Varnek, Alexandre; Klambauer, Günter; Hermans, Thomas M

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

低数据条件下的药物发现:利用计算流程发现新型SARS-CoV-2 Nsp14-甲基转移酶抑制剂

Nigam, AkshatKumar; Hurley, Matthew F D; Li, Fengling; Konkoľová, Eva; Klíma, Martin; Trylčová, Jana; Pollice, Robert; Çinaroğlu, Süleyman Selim; Levin-Konigsberg, Roni; Handjaya, Jasemine; Schapira, Matthieu; Chau, Irene; Perveen, Sumera; Ng, Ho-Leung; Ümit Kaniskan, H; Han, Yulin; Singh, Sukrit; Gorgulla, Christoph; Kundaje, Anshul; Jin, Jian; Voelz, Vincent A; Weber, Jan; Nencka, Radim; Boura, Evzen; Vedadi, Masoud; Aspuru-Guzik, Alán

Irisin acts through its integrin receptor in a two-step process involving extracellular Hsp90α

鸢尾素通过其整合素受体发挥作用,涉及细胞外 Hsp90α 的两步过程

Mu A, Thomas E Wales, Haixia Zhou, Sorin-Valeriu Draga-Coletă, Christoph Gorgulla, Katherine A Blackmore, Melanie J Mittenbühler, Caroline R Kim, Dina Bogoslavski, Qiuyang Zhang, Zi-Fu Wang, Mark P Jedrychowski, Hyuk-Soo Seo, Kijun Song, Andrew Z Xu, Luke Sebastian, Steven P Gygi, Haribabu Arthanari

Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists

一种新型的多目标亲和力方法可用于鉴定 pH 特异性 μ-阿片受体激动剂

Secker, Christopher; Fackeldey, Konstantin; Weber, Marcus; Ray, Sourav; Gorgulla, Christoph; Schütte, Christof

A small molecule exerts selective antiviral activity by targeting the human cytomegalovirus nuclear egress complex

一种小分子通过靶向人类巨细胞病毒核出口复合物发挥选择性抗病毒活性

Han Chen, Ming F Lye, Christoph Gorgulla, Scott B Ficarro, Gregory D Cuny, David A Scott, Fan Wu, Paul W Rothlauf, Xiaoou Wang, Rosio Fernandez, Jean M Pesola, Sorin Draga, Jarrod A Marto, James M Hogle, Haribabu Arthanari, Donald M Coen

A systematic approach to identify host targets and rapidly deliver broad-spectrum antivirals

一种系统性的方法,用于识别宿主靶点并快速递送广谱抗病毒药物

Olivet, Julien; Maseko, Sibusiso B; Volkov, Alexander N; Salehi-Ashtiani, Kourosh; Das, Kalyan; Calderwood, Michael A; Twizere, Jean-Claude; Gorgulla, Christoph

Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support

战后乌克兰化学面临的挑战:乌克兰科学需要重建和支持

Kondratov, Ivan S; Moroz, Yurii S; Gorgulla, Christoph; Grygorenko, Oleksandr O; Komarov, Igor V; Wagner, Gerhard; Tolmachev, Andrey A