Computationally predicting binding affinity in protein-ligand complexes: Free energy-based simulations and machine learning-based scoring functions

Debby D. Wang, Mengxu Zhu, Hong Yan

Research output: Contribution to journalReview articlepeer-review

34 Citations (Scopus)

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Biochemistry, Genetics and Molecular Biology

Pharmacology, Toxicology and Pharmaceutical Science

Chemical Engineering