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

C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification

C2PO：一种基于机器学习的环肽膜渗透性化学修饰优化器

期刊:Journal of Cheminformatics
影响因子:5.7
doi:10.1186/s13321-025-01109-x
Aerts, Roy; Tavernier, Joris; Kerstjens, Alan; Ahmad, Mazen; Gómez-Tamayo, Jose Carlos; Tresadern, Gary; De Winter, Hans
发表日期：2025
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REINFORCE-ING Chemical Language Models for Drug Discovery

加强用于药物发现的化学语言模型

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.5c02053
Thomas, Morgan; Bou, Albert; Gómez-Tamayo, Jose Carlos; Tresadern, Gary; Ahmad, Mazen; De Fabritiis, Gianni
发表日期：2025
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Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

量化结构质量对预测结合自由能准确性的影响

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.5c00947
Behera, Sudarshan; Hahn, David F; Wilson, Carter J; Marsili, Simone; Tresadern, Gary; Gapsys, Vytautas; de Groot, Bert L
发表日期：2025
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Spatio-temporal learning from molecular dynamics simulations for protein-ligand binding affinity prediction

基于分子动力学模拟的时空学习用于蛋白质-配体结合亲和力预测

期刊:
影响因子:
doi:10.1093/bioinformatics/btaf429
Libouban, Pierre-Yves; Parisel, Camille; Song, Maxime; Aci-Sèche, Samia; Gómez-Tamayo, Jose C; Tresadern, Gary; Bonnet, Pascal
发表日期：2025
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Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

用于探索大型类药分子构象异构体和溶剂效应的量子力学数据集

期刊:Scientific Data
影响因子:6.9
doi:10.1038/s41597-024-03521-8
Medrano Sandonas, Leonardo; Van Rompaey, Dries; Fallani, Alessio; Hilfiker, Mathias; Hahn, David; Perez-Benito, Laura; Verhoeven, Jonas; Tresadern, Gary; Kurt Wegner, Joerg; Ceulemans, Hugo; Tkatchenko, Alexandre
发表日期：2024
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PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models

PromptSMILES：化学语言模型中支架修饰和片段连接的提示

期刊:Journal of Cheminformatics
影响因子:5.7
doi:10.1186/s13321-024-00866-5
Thomas, Morgan; Ahmad, Mazen; Tresadern, Gary; de Fabritiis, Gianni
发表日期：2024
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ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery

ACEGEN：用于药物发现的生成式化学试剂的强化学习

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.4c00895
Bou, Albert; Thomas, Morgan; Dittert, Sebastian; Navarro, Carles; Majewski, Maciej; Wang, Ye; Patel, Shivam; Tresadern, Gary; Ahmad, Mazen; Moens, Vincent; Sherman, Woody; Sciabola, Simone; De Fabritiis, Gianni
发表日期：2024
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Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions

开源力场在蛋白质-配体结合亲和力预测中的现状

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.4c00417
Hahn, David F; Gapsys, Vytautas; de Groot, Bert L; Mobley, David L; Tresadern, Gary
发表日期：2024
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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

利用分离拓扑方法拓宽结合自由能计算的范围

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00282
Baumann, Hannah M; Dybeck, Eric; McClendon, Christopher L; Pickard, Frank C 4th; Gapsys, Vytautas; Pérez-Benito, Laura; Hahn, David F; Tresadern, Gary; Mathiowetz, Alan M; Mobley, David L
发表日期：2023
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Alchemical Free Energy Calculations on Membrane-Associated Proteins

膜相关蛋白的炼金术自由能计算

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00365
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
发表日期：2023
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