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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...
| 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/PMC9016862/ https://www.ncbi.nlm.nih.gov/pubmed/35449985 http://dx.doi.org/10.1021/acsomega.2c00697 |