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Classical and Machine Learning Methods for Protein - Ligand Binding Free Energy Estimation

Dakshinamurthy Sivakumar1, Sangwook Wu1,2

  • 1R&D Center, PharmCADD, Busan 48060, Republic of Korea.

Current Drug Metabolism
|March 16, 2022
PubMed

Keywords:
Bennett's acceptance ratio (BAR)Free energyalchemical methodscomputer-aided drug discoverymachine learningthermodynamic integration (TI)

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