A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening

[Image: see text] Over the past few years, many machine learning-based scoring functions for predicting the binding of small molecules to proteins have been developed. Their objective is to approximate the distribution which takes two molecules as input and outputs the energy of their interaction. O...

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Detalles Bibliográficos
Autores principales: Scantlebury, Jack, Vost, Lucy, Carbery, Anna, Hadfield, Thomas E., Turnbull, Oliver M., Brown, Nathan, Chenthamarakshan, Vijil, Das, Payel, Grosjean, Harold, von Delft, Frank, Deane, Charlotte M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10207375/
https://www.ncbi.nlm.nih.gov/pubmed/37166179
http://dx.doi.org/10.1021/acs.jcim.3c00322

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