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

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

Leveraging relaxation-optimized (1)H-(13)C(F) correlations in 4-(19)F-phenylalanine as atomic beacons for probing structure and dynamics of large proteins

利用4-(19)F-苯丙氨酸中弛豫优化的(1)H-(13)C(F)相关性作为原子信标来探测大型蛋白质的结构和动力学

Boeszoermenyi, Andras; Radeva, Denitsa L; Schindler, Sebastian; Valadares, Veronica; Padmanabha Das, Krishna M; Dubey, Abhinav; Viennet, Thibault; Schmitt, Max; Kast, Peter; Gelev, Vladimir M; Stoyanov, Nikolay; Burdzhiev, Nikola; Petrov, Ognyan; Ficarro, Scott; Marto, Jarred; Geffken, Ezekiel A; Dhe-Paganon, Sirano; Seo, Hyuk-Soo; Alexander, Nathan D; Cooley, Richard B; Mehl, Ryan A; Kovacs, Helena; Anklin, Clemens; Bermel, Wolfgang; Kuprov, Ilya; Takeuchi, Koh; Arthanari, Haribabu

Inhibition of dimeric SARS-CoV-2 Mpro displays positive cooperativity and a mixture of covalent and non-covalent binding.

二聚体 SARS-CoV-2 Mpro 的抑制表现出正协同性,并且是共价和非共价结合的混合

Padmanabha Das Krishna M, Chen Jun, Charifson Paul S, Green Jeremy, Tang Henry, Panchal Sanjay, Pu Fan, Korepanova Alla, Dubey Abhinav, Afanador Gustavo, Stojkovic Vladimir, Nocek Boguslaw, Bigelow Lance, Stubbs Sarah H, Davey Robert A, DeGoey David A, Arthanari Haribabu, Namchuk Mark N

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

Editorial: Antiviral drug discovery against pathogens of pandemic concern: Advancements in target site identification and structure-based drug development

社论:针对流行病原体的抗病毒药物研发:靶点识别和基于结构的药物开发进展

Padmanabha Das, Krishna M

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

利用超大规模虚拟筛选技术,采用多管齐下的方法靶向SARS-CoV-2蛋白

Gorgulla, Christoph; Padmanabha Das, Krishna M; Leigh, Kendra E; Cespugli, Marco; Fischer, Patrick D; Wang, Zi-Fu; Tesseyre, Guilhem; Pandita, Shreya; Shnapir, Alec; Calderaio, Anthony; Gechev, Minko; Rose, Alexander; Lewis, Noam; Hutcheson, Colin; Yaffe, Erez; Luxenburg, Roni; Herce, Henry D; Durmaz, Vedat; Halazonetis, Thanos D; Fackeldey, Konstantin; Patten, J J; Chuprina, Alexander; Dziuba, Igor; Plekhova, Alla; Moroz, Yurii; Radchenko, Dmytro; Tarkhanova, Olga; Yavnyuk, Irina; Gruber, Christian; Yust, Ryan; Payne, Dave; Näär, Anders M; Namchuk, Mark N; Davey, Robert A; Wagner, Gerhard; Kinney, Jamie; Arthanari, Haribabu

A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening

利用超大规模虚拟筛选技术,采用多管齐下的方法靶向SARS-CoV-2蛋白

Gorgulla, Christoph; Padmanabha Das, Krishna M; Leigh, Kendra E; Cespugli, Marco; Fischer, Patrick D; Wang, Zi-Fu; Tesseyre, Guilhem; Pandita, Shreya; Shnapir, Alec; Calderaio, Anthony; Gechev, Minko; Rose, Alexander; Lewis, Noam; Hutcheson, Colin; Yaffe, Erez; Luxenburg, Roni; Herce, Henry D; Durmaz, Vedat; Halazonetis, Thanos D; Fackeldey, Konstantin; Patten, Justin J; Chuprina, Alexander; Dziuba, Igor; Plekhova, Alla; Moroz, Yurii; Radchenko, Dmytro; Tarkhanova, Olga; Yavnyuk, Irina; Gruber, Christian; Yust, Ryan; Payne, Dave; Näär, Anders M; Namchuk, Mark N; Davey, Robert A; Wagner, Gerhard; Kinney, Jamie; Arthanari, Haribabu