An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models

Protein-ligand binding affinity is a key pharmacodynamic endpoint in drug discovery. Sole reliance on experimental design, make, and test cycles is costly and time consuming, providing an opportunity for computational methods to assist. Herein, we present results comparing random forest and feed-for...

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Detalles Bibliográficos
Autores principales: Parks, Conor, Gaieb, Zied, Amaro, Rommie E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2020
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7328444/
https://www.ncbi.nlm.nih.gov/pubmed/32671093
http://dx.doi.org/10.3389/fmolb.2020.00093

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7328444/
https://www.ncbi.nlm.nih.gov/pubmed/32671093
http://dx.doi.org/10.3389/fmolb.2020.00093

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