3D-RISM-AI: A Machine Learning Approach to Predict Protein–Ligand Binding Affinity Using 3D-RISM

[Image: see text] Hydration free energy (HFE) is a key factor in improving protein–ligand binding free energy (BFE) prediction accuracy. The HFE itself can be calculated using the three-dimensional reference interaction model (3D-RISM); however, the BFE predictions solely evaluated using 3D-RISM are...

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Detalles Bibliográficos
Autores principales: Osaki, Kazu, Ekimoto, Toru, Yamane, Tsutomu, Ikeguchi, Mitsunori
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9421647/
https://www.ncbi.nlm.nih.gov/pubmed/35969673
http://dx.doi.org/10.1021/acs.jpcb.2c03384

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9421647/
https://www.ncbi.nlm.nih.gov/pubmed/35969673
http://dx.doi.org/10.1021/acs.jpcb.2c03384

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