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G

Gary Tresadern

johnson & johnson

40H指数
166论文数
4.5K被引数
收录论文 82
发表时间
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Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE利用OpenFE进行药物发现中结合自由能计算的大规模协作评估
errJournal of Chemical Information and Modeling
IF5.3
err2026-05-21
err0
PREAI
errHannah M. Baumann; Joshua T. Horton; Michael M. Henry; Alyssa Travitz; Benjamin Ries; Richard J. Gowers; David W. H. Swenson; Iván Pulido; Dominic Rufa; David L. Dotson; Nupur Bansal; Joseph P. Bluck; Howard Broughton; Kira A. Campbell; Lili Cao; Benedikt Frieg; Vytautas Gapsys; Hendrik Göddeke; Marco Klähn; Sirish Kaushik Lakkaraju; Stephanie M. Linker; Thomas Löhr; Aniket Magarkar; Sergio Pérez-Conesa; Hans E. Purkey; Hayk Saribekyan; Jenke Scheen; Christina E. M. Schindler; Thomas Steinbrecher; Chaya D. Stern; Patricia Suriana; William C. Swope; Gary Tresadern; Lev Tsidilkovski; Binqing Wei; Alexander H. Williams; Yao Wu; Ivy Zhang; John D. Chodera; James R. B. Eastwood; David L. Mobley; Irfan Alibay
err分享
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C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modificationC2PO：一种通过化学修饰来优化环肽膜渗透性的机器学习驱动优化器
errJournal of Cheminformatics
IF5.7
err2025-11-18
err0
errOAAI
errRoy Aerts; Joris Tavernier; Alan Kerstjens; Mazen Ahmad; Jose Carlos Gómez-Tamayo; Gary Tresadern; Hans De Winter
err分享
err收藏
REINFORCE-ING Chemical Language Models for Drug DiscoveryREINFORCE-ING 化学语言模型用于药物发现
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-11-01
err0
PREAI
errThomas, Morgan; Bou, Albert; Gomez-Tamayo, Jose Carlos; Tresadern, Gary; Ahmad, Mazen; De Fabritiis, Gianni
err分享
err收藏
MolAgent: Biomolecular Property Estimation in the Agentic EraMolAgent：智能体时代下的生物分子属性估算
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-10-01
err0
PREAI
errGomez-Tamayo, Jose Carlos; Tavernier, Joris; Aerts, Roy; Dyubankova, Natalia; Van Rompaey, Dries; Menon, Sairam; Steijaert, Marvin; Wegner, Jorg Kurt; Ceulemans, Hugo; Tresadern, Gary; De Winter, Hans; Ahmad, Mazen
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Spatio-temporal learning from molecular dynamics simulations for protein–ligand binding affinity prediction
errBioinformatics
IF5.4
err2025-08-19
err0
errOAAI
errPierre-Yves Libouban; Camille Parisel; Maxime Song; Samia Aci-Sèche; Jose C Gómez-Tamayo; Gary Tresadern; Pascal Bonnet
err分享
err收藏
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy结构质量对预测结合自由能精度的影响量化
errJournal of Chemical Information and Modeling
IF5.3
err2025-06-30
err0
errOAAI
errSudarshan Behera; David F. Hahn; Carter J. Wilson; Simone Marsili; Gary Tresadern; Vytautas Gapsys; Bert L. de Groot
err分享
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Navigating from cellular phenotypic screen to clinical candidate: selective targeting of the NLRP3 inflammasome
errEMBO MOLECULAR MEDICINE
IF8.3
err2024-12-09
err0
PREAI
errMatico, Rosalie; Grauwen, Karolien; Chauhan, Dhruv; Yu, Xiaodi; Abdiaj, Irini; Adhikary, Suraj; Adriaensen, Ine; Aranzazu, Garcia Molina; Alcazar, Jesus; Bassi, Michela; Brisse, Ellen; Canellas, Santiago; Chaudhuri, Shubhra; Delgado, Francisca; Dieguez-Vazquez, Alejandro; Du Jardin, Marc; Eastham, Victoria; Finley, Michael; Jacobs, Tom; Keustermans, Ken; Kuhn, Robert; Llaveria, Josep; Leenaerts, Jos; Linares, Maria Lourdes; Martin, Maria Luz; Martin-Perez, Rosa; Martinez, Carlos; Miller, Robyn; Munoz, Frances M.; Muratore, Michael E.; Nooyens, Amber; Perez-Benito, Laura; Perrier, Mathieu; Pietrak, Beth; Serre, Jef; Sharma, Sujata; Somers, Marijke; Suarez, Javier; Tresadern, Gary; Trabanco, Andres A.; van den Bulck, Dries; Van Gool, Michiel; Van Hauwermeiren, Filip; Varghese, Teena; Vega, Juan Antonio; Youssef, Sameh A.; Edwards, Matthew J.; Oehlrich, Daniel; Van Opdenbosch, Nina
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ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug DiscoveryACEGEN: 用于药物发现的生成化学试剂的强化学习
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-02
err2
errOAAI
errBou, 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
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PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language modelsPromptSMILES: 在化学语言模型中提示脚手架装饰和片段链接
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-07-04
err0
errOAAI
errThomas, Morgan; Ahmad, Mazen; Tresadern, Gary; de Fabritiis, Gianni
err分享
err收藏
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-06-19
err8
errOAAI
errHahn, David F.; Gapsys, Vytautas; de Groot, Bert L.; Mobley, David L.; Tresadern, Gary
err分享
err收藏
Structural basis for the oligomerization-facilitated NLRP3 activation
errNATURE COMMUNICATIONS
IF15.7
err2024-02-07
err7
errOAAI
errYu, Xiaodi; Matico, Rosalie E.; Miller, Robyn; Chauhan, Dhruv; Van Schoubroeck, Bertrand; Grauwen, Karolien; Suarez, Javier; Pietrak, Beth; Haloi, Nandan; Yin, Yanting; Tresadern, Gary John; Perez-Benito, Laura; Lindahl, Erik; Bottelbergs, Astrid; Oehlrich, Daniel; Van Opdenbosch, Nina; Sharma, Sujata
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Alchemical Free Energy Calculations on Membrane-Associated Proteins膜相关蛋白的炼化自由能计算
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-30
err7
errOAAI
errPapadourakis, Michail; Sinenka, Hryhory; Matricon, Pierre; Henin, Jerome; Brannigan, Grace; Perez-Benito, Laura; Pande, Vineet; van Vlijmen, Herman; de Graaf, Chris; Deflorian, Francesca; Tresadern, Gary; Cecchini, Marco; Cournia, Zoe
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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-07-24
err18
errOAAI
errBaumann, Hannah M.; Dybeck, Eric; McClendon, Christopher L.; Pickard, Frank C.; Gapsys, Vytautas; Perez-Benito, Laura; Hahn, David F.; Tresadern, Gary; Mathiowetz, Alan M.; Mobley, David L.
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Selective inhibitors of the PSEN1-gamma-secretase complexPSEN1-gamma-secretase复合物的选择性抑制剂
errJOURNAL OF BIOLOGICAL CHEMISTRY
IF3.9
err2023-06-01
err7
errOAAI
errSerneels, Lutgarde; Narlawar, Rajeshwar; Perez-Benito, Laura; Municoy, Marti; Guallar, Victor; T'Syen, Dries; Dewilde, Maarten; Bischoff, Francois; Fraiponts, Erwin; Tresadern, Gary; Roevens, Peter W. M.; Gijsen, Harrie J. M.; De Strooper, Bart
err分享
err收藏
MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-04-24
err2
PREAI
errParui, Sridip; Robertson, James C.; Somani, Sandeep; Tresadern, Gary; Liu, Cong; Dill, Ken A.
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To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-03-06
err9
PREAI
errPitman, Mary; Hahn, David F.; Tresadern, Gary; Mobley, David L.
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Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer
errHELIYON
IF3.6
err2022-12-01
err1
errOAAI
errGrell, Tsehai A. J.; Mason, Mark; Thompson, Aaron A.; Gomez-Tamayo, Jose Carlos; Riley, Daniel; Wagner, Michelle V.; Steele, Ruth; Ortiz-Meoz, Rodrigo F.; Wadia, Jay; Shaffer, Paul L.; Tresadern, Gary; Sharma, Sujata; Yu, Xiaodi
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Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-26
err13
errOAAI
errD'Amore, Lorenzo; Hahn, David F.; Dotson, David L.; Horton, Joshua T.; Anwar, Jamshed; Craig, Ian; Fox, Thomas; Gobbi, Alberto; Lakkaraju, Sirish Kaushik; Lucas, Xavier; Meier, Katharina; Mobley, David L.; Narayanan, Arjun; Schindler, Christina E. M.; Swope, William C.; in't Veld, Pieter J.; Wagner, Jeffrey; Xue, Bai; Tresadern, Gary
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Chemical Space Exploration with Active Learning and Alchemical Free Energies
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-09-23
err40
errOAAI
errKhalak, Yuriy; Tresadern, Gary; Hahn, David F.; de Groot, Bert L.; Gapsys, Vytautas
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err收藏
The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase
errSCIENTIFIC REPORTS
IF3.9
err2022-06-21
err4
errOAAI
errWan, Shunzhou; Bhati, Agastya P.; Wright, David W.; Wade, Alexander D.; Tresadern, Gary; van Vlijmen, Herman; Coveney, Peter, V
err分享
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研究方向

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合作学者
合作期刊
B
Bart De Strooper
H 指数: 142 · 论文数: 685
K
Ken A. Dill
H 指数: 105 · 论文数: 582
P
P. Jeffrey Conn
H 指数: 97 · 论文数: 684
C
Craig W. Lindsley
H 指数: 86 · 论文数: 1.5K
D
Daniel Bertrand
H 指数: 85 · 论文数: 464
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