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

More protein-ligand data are needed for AlphaFold-like models to enable drug discovery

为了促进药物发现,需要更多蛋白质-配体数据来构建类似AlphaFold的模型。

Singh, Sukrit; Clerkin, Ariana Brenner; Castellanos, Maria A; Chodera, John D

Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding

前瞻性评估基于结构的模拟揭示了其预测激酶突变对抑制剂结合影响的能力

Singh, Sukrit; Gapsys, Vytautas; Aldeghi, Matteo; Schaller, David; Rangwala, Aziz M; White, Jessica B; Bluck, Joseph P; Scheen, Jenke; Glass, William G; Guo, Jiaye; Hayat, Sikander; de Groot, Bert L; Volkamer, Andrea; Christ, Clara D; Seeliger, Markus A; Chodera, John D

How many crystal structures do you need to trust your docking results?

需要多少个晶体结构才能相信你的对接结果?

Payne, Alexander Matthew; Kaminow, Benjamin; MacDermott-Opeskin, Hugo; Pulido, Iván; Scheen, Jenke; Castellanos, Maria A; Fearon, Daren; Chodera, John D; Singh, Sukrit

Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding

对基于结构的模拟的前瞻性评估表明,它们能够预测激酶突变对抑制剂结合的影响。

Singh, Sukrit; Gapsys, Vytautas; Aldeghi, Matteo; Schaller, David; Rangwala, Aziz M; White, Jessica B; Bluck, Joseph P; Scheen, Jenke; Glass, William G; Guo, Jiaye; Hayat, Sikander; de Groot, Bert L; Volkamer, Andrea; Christ, Clara D; Seeliger, Markus A; Chodera, John D

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

OpenMM 8:基于机器学习势的分子动力学模拟

Eastman, Peter; Galvelis, Raimondas; Peláez, Raúl P; Abreu, Charlles R A; Farr, Stephen E; Gallicchio, Emilio; Gorenko, Anton; Henry, Michael M; Hu, Frank; Huang, Jing; Krämer, Andreas; Michel, Julien; Mitchell, Joshua A; Pande, Vijay S; Rodrigues, João Pglm; Rodriguez-Guerra, Jaime; Simmonett, Andrew C; Singh, Sukrit; Swails, Jason; Turner, Philip; Wang, Yuanqing; Zhang, Ivy; Chodera, John D; De Fabritiis, Gianni; Markland, Thomas E

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

Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance

数据探索之旅中汲取的经验教训:从实验到预测激酶亲和力、选择性、多药理学和耐药性的模型。

López-Ríos de Castro, Raquel; Rodríguez-Guerra, Jaime; Schaller, David; Kimber, Talia B; Taylor, Corey; White, Jessica B; Backenköhler, Michael; Payne, Alexander; Kaminow, Ben; Pulido, Iván; Singh, Sukrit; Kramer, Paula Linh; Pérez-Hernández, Guillermo; Volkamer, Andrea; Chodera, John D

SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome

SARS-CoV-2 模拟达到百亿亿次级规模,以预测蛋白质组中突触核蛋白的剧烈开放和隐蔽口袋。

Zimmerman, Maxwell I; Porter, Justin R; Ward, Michael D; Singh, Sukrit; Vithani, Neha; Meller, Artur; Mallimadugula, Upasana L; Kuhn, Catherine E; Borowsky, Jonathan H; Wiewiora, Rafal P; Hurley, Matthew F D; Harbison, Aoife M; Fogarty, Carl A; Coffland, Joseph E; Fadda, Elisa; Voelz, Vincent A; Chodera, John D; Bowman, Gregory R

SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential

SARS-CoV-2 Nsp16 激活机制及其具有泛冠状病毒抗病毒潜力的隐蔽口袋

Vithani, Neha; Ward, Michael D; Zimmerman, Maxwell I; Novak, Borna; Borowsky, Jonathan H; Singh, Sukrit; Bowman, Gregory R

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

利用 SARS-CoV-2 模拟技术实现百亿亿次级计算,捕捉刺突蛋白的开放过程并揭示蛋白质组中的隐秘口袋

Zimmerman, Maxwell I; Porter, Justin R; Ward, Michael D; Singh, Sukrit; Vithani, Neha; Meller, Artur; Mallimadugula, Upasana L; Kuhn, Catherine E; Borowsky, Jonathan H; Wiewiora, Rafal P; Hurley, Matthew F D; Harbison, Aoife M; Fogarty, Carl A; Coffland, Joseph E; Fadda, Elisa; Voelz, Vincent A; Chodera, John D; Bowman, Gregory R