Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications

We used protein−compound docking simulations to develop a structure‐based quantitative structure−activity relationship (QSAR) model. The prediction model used docking scores as descriptors. The binding free energy was approximated by a weighted average of docking scores for multiple proteins. This a...

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Detalles Bibliográficos
Autores principales: Fukunishi, Yoshifumi, Yamashita, Yasunobu, Mashimo, Tadaaki, Nakamura, Haruki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2018
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6055825/
https://www.ncbi.nlm.nih.gov/pubmed/29442436
http://dx.doi.org/10.1002/minf.201700120

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6055825/
https://www.ncbi.nlm.nih.gov/pubmed/29442436
http://dx.doi.org/10.1002/minf.201700120

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