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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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Pubblicato in:Front Mol Biosci
Autori principali: Parks, Conor, Gaieb, Zied, Amaro, Rommie E.
Natura: Artigo
Lingua:Inglês
Pubblicazione: Frontiers Media S.A. 2020
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7328444/
https://ncbi.nlm.nih.gov/pubmed/32671093
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2020.00093
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