State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy Calculations

Free-energy perturbation-based relative binding free-energy (FEP-RBFE) calculations have become an important tool in drug discovery, but inherent computational errors require corrections based on fundamental physical principles to improve prediction accuracy. Traditional correction methods enforce p...

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Bibliographic Details
Main Author:	Runduo Liu (10756379) (author)
Other Authors:	Yijun Lai (19550948) (author), Yufen Yao (17551343) (author), Wanyi Huang (3863323) (author), Yilin Zhong (14494520) (author), Hai-Bin Luo (225984) (author), Zhe Li (219258) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Medicine Neuroscience Pharmacology Biotechnology Sociology Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified weighted cycle closure network size due improve prediction accuracy fundamental physical principles eliminates computational bottlenecks computational cost scaling enhance correction performance sfc incorporates uncertainty advantages position sfc straightforward state function state function property modern drug discovery better support high 50 000 molecules rbfe calculations aimed large perturbation networks energy calculations free energy correction algorithm state function drug discovery based correction energy perturbation perturbation graphs efficient free  useful severely limits rbfe applications lead optimization increasingly common important tool combinatorial explosion based methods aware weighting
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State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy Calculations

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