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

Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling

结合贝叶斯和证据不确定性量化方法改进生物活性建模

Khalil, Bola; Schweighofer, Kajetan; Dyubankova, Natalia; van Westen, Gerard J P; van Vlijmen, Herman

Discovery of a non-nucleoside inhibitor that binds to a novel site in the palm domain of the respiratory syncytial virus RNA-dependent RNA polymerase.

发现一种非核苷类抑制剂,可与呼吸道合胞病毒 RNA 依赖性 RNA 聚合酶掌状结构域中的新位点结合

Kalin Jay H, Yin Yanting, Tran Minh T, Piassek Madison, Fung Amy, Grosse Sandrine, Jacoby Edgar, Bhaumik Anusarka, Adhikary Suraj, Miller Robyn, Lemmens Cynthia, Lutter Ferdinand H, Pieters Serge, Cooymans Ludwig, Rombouts Geert, Oehlrich Daniel, Tomaso Sonia, Lozada Kate, Garcia Miguel Osorio, Anson Brandon, De Bruyn Suzanne, Smith-Monroy Constance, Neefs Jean-Marc, Conceição-Neto Nádia, Stoops Bart, van Vlijmen Herman, Patrick Aaron, Yu Xiaodi, Wong Victoria, Krosky Daniel, Abeywickrema Pravien, Mason Stephen, Jin Zhinan, Jonckers Tim H M, Sharma Sujata

A Patient-Derived 3D Cyst Model of Polycystic Kidney Disease That Mimics Disease Development and Responds to Repurposing Candidates

源自患者的多囊肾病三维囊肿模型,可模拟疾病发展并对靶向候选药物产生反应

Meyer, Alina; Khalil, Bola; Iljin, Margarita; Bange, Hester; Price, Leo S; Dyubankova, Natalia; van Westen, Gerard J P; van Vlijmen, Herman; Peters, Dorien J M; Artursson, Per

Kinetic profiling of novel spirobenzo-oxazinepiperidinone derivatives as equilibrative nucleoside transporter 1 inhibitors

新型螺苯并噁嗪哌啶酮衍生物作为平衡型核苷转运体1抑制剂的动力学分析

Vlachodimou, Anna; Bouma, Jara; De Cleyn, Michel; Berthelot, Didier; Pype, Stefan; Bosmans, Jean-Paul; van Vlijmen, Herman; Wroblowski, Berthold; Heitman, Laura H; IJzerman, Adriaan P

DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

DrugEx v3:基于图变换器的强化学习的支架约束药物设计

Liu, Xuhan; Ye, Kai; van Vlijmen, Herman W T; IJzerman, Adriaan P; van Westen, Gerard J P

Alchemical Free Energy Calculations on Membrane-Associated Proteins

膜相关蛋白的炼金术自由能计算

Papadourakis, Michail; Sinenka, Hryhory; Matricon, Pierre; Hénin, Jérôme; Brannigan, Grace; Pérez-Benito, Laura; Pande, Vineet; van Vlijmen, Herman; de Graaf, Chris; Deflorian, Francesca; Tresadern, Gary; Cecchini, Marco; Cournia, Zoe

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

基于系综的自由能协议在计算与 ROS1 激酶的结合亲和力方面的性能

Wan, Shunzhou; Bhati, Agastya P; Wright, David W; Wade, Alexander D; Tresadern, Gary; van Vlijmen, Herman; Coveney, Peter V

DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology

DrugEx v2:基于帕累托的多目标强化学习在多药理学中的药物分子从头设计

Liu, Xuhan; Ye, Kai; van Vlijmen, Herman W T; Emmerich, Michael T M; IJzerman, Adriaan P; van Westen, Gerard J P

Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica-Exchange

有无副本交换情况下炼金术相对自由能预测的准确性和精确度

Wan, Shunzhou; Tresadern, Gary; Pérez-Benito, Laura; van Vlijmen, Herman; Coveney, Peter V

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

利用非平衡炼金术测定大规模相对蛋白质配体结合亲和力

Gapsys, Vytautas; Pérez-Benito, Laura; Aldeghi, Matteo; Seeliger, Daniel; van Vlijmen, Herman; Tresadern, Gary; de Groot, Bert L