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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...

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Detalles Bibliográficos
Autores principales:	Mayr, Fritz, Wieder, Marcus, Wieder, Oliver, Langer, Thierry
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Chemistry
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

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