PotentialNet for Molecular Property Prediction

[Image: see text] The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. The key parameters range from solubility (angstroms) to protein–ligand binding (nanometers) to in vivo toxicity (meters). Through feature learning—instead of feature engineering—dee...

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Detalles Bibliográficos
Autores principales: Feinberg, Evan N., Sur, Debnil, Wu, Zhenqin, Husic, Brooke E., Mai, Huanghao, Li, Yang, Sun, Saisai, Yang, Jianyi, Ramsundar, Bharath, Pande, Vijay S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6276035/
https://www.ncbi.nlm.nih.gov/pubmed/30555904
http://dx.doi.org/10.1021/acscentsci.8b00507

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6276035/
https://www.ncbi.nlm.nih.gov/pubmed/30555904
http://dx.doi.org/10.1021/acscentsci.8b00507

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