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Latent Biases in Machine Learning Models for Predicting Binding Affinities Using Popular Data Sets
[Image: see text] Drug design involves the process of identifying and designing molecules that bind well to a given receptor. A vital computational component of this process is the protein–ligand interaction scoring functions that evaluate the binding ability of various molecules or ligands with a g...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850481/ https://www.ncbi.nlm.nih.gov/pubmed/36687059 http://dx.doi.org/10.1021/acsomega.2c06781 |