Improving Small Molecule pK <sub><i>a</i></sub> Prediction Using Transfer Learning With Graph Neural Networks.

Mayr, Fritz; Wieder, Marcus; Wieder, Oliver; Langer, Thierry

Improving Small Molecule pK _a Prediction Using Transfer Learning With Graph Neural Networks.

Mayr, Fritz; Wieder, Marcus; Wieder, Oliver; Langer, Thierry.

Afiliación

Mayr F; Department of Pharmaceutical Sciences, Pharmaceutical Chemistry Division, University of Vienna, Vienna, Austria.
Wieder M; Department of Pharmaceutical Sciences, Pharmaceutical Chemistry Division, University of Vienna, Vienna, Austria.
Wieder O; Department of Pharmaceutical Sciences, Pharmaceutical Chemistry Division, University of Vienna, Vienna, Austria.
Langer T; Department of Pharmaceutical Sciences, Pharmaceutical Chemistry Division, University of Vienna, Vienna, Austria.

Front Chem ; 10: 866585, 2022.

Article en En | MEDLINE | ID: mdl-35721000

Palabras clave

Graph Neural Network (GNN); PKA; physical properties; protonation states; transfer learning

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Front Chem Año: 2022 Tipo del documento: Article País de afiliación: Austria Pais de publicación: Suiza

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