Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

Enumerating protonation states and calculating microstate pKa 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 hour re...

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Bibliographic Details
Main Authors: Fritz Mayr, Marcus Wieder, Oliver Wieder, Thierry Langer
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-05-01
Series:Frontiers in Chemistry
Subjects:
physical properties
PKA
Graph Neural Network (GNN)
transfer learning
protonation states
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2022.866585/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2022.866585/full

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