GNINA 1.0: molecular docking with deep learning

GNINA 1.0: molecular docking with deep learning

Abstract Molecular docking computationally predicts the conformation of a small molecule when binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline as they determine the fitness of sampled poses. Here we describe and evaluate the 1.0 release of the Gnina dockin...

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Bibliographic Details
Main Authors: Andrew T. McNutt, Paul Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, David Ryan Koes
Format: Article
Language:English
Published: BMC 2021-06-01
Series:Journal of Cheminformatics
Subjects:
Molecular docking
Deep learning
Structure-based drug design
Online Access:https://doi.org/10.1186/s13321-021-00522-2

Internet

https://doi.org/10.1186/s13321-021-00522-2

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