GNINA 1.0: molecular docking with deep learning

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 docking softwar...

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Detalles Bibliográficos
Autores principales: McNutt, Andrew T., Francoeur, Paul, Aggarwal, Rishal, Masuda, Tomohide, Meli, Rocco, Ragoza, Matthew, Sunseri, Jocelyn, Koes, David Ryan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8191141/
https://www.ncbi.nlm.nih.gov/pubmed/34108002
http://dx.doi.org/10.1186/s13321-021-00522-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8191141/
https://www.ncbi.nlm.nih.gov/pubmed/34108002
http://dx.doi.org/10.1186/s13321-021-00522-2

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