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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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| Udgivet i: | J Cheminform |
|---|---|
| Main Authors: | , , , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Springer International Publishing
2021
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8191141/ https://ncbi.nlm.nih.gov/pubmed/34108002 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-021-00522-2 |
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