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Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks

Predicting both accurate and reliable solubility values has long been a crucial but challenging task. In this work, surrogated model-based methods were developed to accurately predict the solubility of two molecules (solute and solvent) through machine learning and deep learning. The current study e...

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Detalles Bibliográficos
Autores principales:	Lee, Sumin, Lee, Myeonghun, Gyak, Ki-Won, Kim, Sung Dug, Kim, Mi-Jeong, Min, Kyoungmin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9016862/ https://www.ncbi.nlm.nih.gov/pubmed/35449985 http://dx.doi.org/10.1021/acsomega.2c00697

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