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Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein Fingerprints
[Image: see text] We propose a novel machine-learning-based scoring function for drug discovery that incorporates ligand and protein structural information into a knowledge-based PMF score. Molecular docking, a simulation method for structure-based drug design (SBDD), is expected to reduce the enorm...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9178954/ https://www.ncbi.nlm.nih.gov/pubmed/35694525 http://dx.doi.org/10.1021/acsomega.2c02822 |