Learning protein-ligand binding affinity with atomic environment vectors

Learning protein-ligand binding affinity with atomic environment vectors

Abstract Scoring functions for the prediction of protein-ligand binding affinity have seen renewed interest in recent years when novel machine learning and deep learning methods started to consistently outperform classical scoring functions. Here we explore the use of atomic environment vectors (AEV...

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Bibliographic Details
Main Authors: Rocco Meli, Andrew Anighoro, Mike J. Bodkin, Garrett M. Morris, Philip C. Biggin
Format: Article
Language:English
Published: BMC 2021-08-01
Series:Journal of Cheminformatics
Subjects:
Binding affinity
Scoring function
Deep learning
Online Access:https://doi.org/10.1186/s13321-021-00536-w

Internet

https://doi.org/10.1186/s13321-021-00536-w

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