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

Linking biochemical and cellular efficacy of MERS coronavirus main protease inhibitors

关联MERS冠状病毒主蛋白酶抑制剂的生化和细胞功效

La, Van N T; Lahav, Noa; Rodriguez, Mario; Diaz-Tapia, Randy; McGovern, Briana; Benjamin, Jared; Barr, Haim; White, Kris M; Kang, Lulu; Chodera, John D; Minh, David D L

Structural dynamics of adenine nucleotide potentiation of the human type 2 IP(3) receptor

腺嘌呤核苷酸增强人2型IP(3)受体的结构动力学

Belay, Viktor; Paknejad, Navid; Sapuru, Vinay; Chodera, John D; Hite, Richard K

Trastuzumab Deruxtecan (T-DXd) Resistance via Loss of HER2 Expression and Binding

曲妥珠单抗德鲁替康(T-DXd)耐药性通过HER2表达和结合的丧失而产生

Wanyi Chen ,Avantika Gupta ,Nicholas Mai ,Sharanya Nag ,Joshua S Lau ,Sukrit Singh ,John D Chodera ,Bo Liu ,Elisa de Stanchina ,Fresia Pareja ,Atif Ali Hashmi ,Miriam M Lieberman ,Shanu Modi ,Jacqueline Bromberg ,Pedram Razavi ,Joshua Z Drago ,Sarat Chandarlapaty

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

A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery

基于结构的广谱抗病毒药物发现计算流程

Castellanos, Maria A; Payne, Alexander M; Scheen, Jenke; MacDermott-Opeskin, Hugo; Pulido, Iván; Balcomb, Blake H; Griffen, Ed J; Fearon, Daren; Barr, Haim; Lahav, Noa; Cousins, David; Stacey, Jessica; Robinson, Ralph; Lefker, Bruce; 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

Machine-learned molecular mechanics force fields from large-scale quantum chemical data

基于大规模量子化学数据的机器学习分子力学力场

Takaba, Kenichiro; Friedman, Anika J; Cavender, Chapin E; Behara, Pavan Kumar; Pulido, Iván; Henry, Michael M; MacDermott-Opeskin, Hugo; Iacovella, Christopher R; Nagle, Arnav M; Payne, Alexander Matthew; Shirts, Michael R; Mobley, David L; Chodera, John D; Wang, Yuanqing

Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

肉豆蔻和香料:生物分子机器学习的模型和数据

Eastman, Peter; Pritchard, Benjamin P; Chodera, John D; Markland, Thomas E