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Journal of Chemical Information and Modeling, 27 January 2025, Volume 65, Issue 2

Journal of Chemical Information and Modeling, 27 January 2025, Volume 65, Issue 2

Posted on 2025/01/27

by sg_portfolio

Binding Free Energy Prediction
Drug discovery
Flare FEP
Free Energy Calculations
Intermediate Introduction
Lead Optimization
PairMap
RBFEP
Relative Binding Free Energy Perturbation
Scaffold Hopping
Thermodynamic Cycle

ACS
Journal of Chemical Information and Modeling

Journal: Journal of Chemical Information and Modeling
Publisher: ACS
Article Title: PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations
Authors: Kairi Furui, Takafumi Shimizu, Yutaka Akiyama, S. Roy Kimura, Yoh Terada and Masahito Ohue
Paper link: https://pubs.acs.org/doi/10.1021/acs.jcim.4c01634
Journal issue link: https://pubs.acs.org/toc/jcisd8/65/2