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...

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Detalles Bibliográficos
Autores principales: Fujimoto, Kazuhiro J., Minami, Shota, Yanai, Takeshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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