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Improving Small Molecule pK( a ) Prediction Using Transfer Learning With Graph Neural Networks
Enumerating protonation states and calculating microstate pK( a ) values of small molecules is an important yet challenging task for lead optimization and molecular modeling. Commercial and non-commercial solutions have notable limitations such as restrictive and expensive licenses, high CPU/GPU hou...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9204323/ https://www.ncbi.nlm.nih.gov/pubmed/35721000 http://dx.doi.org/10.3389/fchem.2022.866585 |