PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
This work addresses the need for accurate pKa prediction in computational chemistry, though it is incremental as it adapts an existing model to a new task.
The authors tackled the problem of predicting micro-pKa values for small molecule protonation sites by adapting the TensorNet model, achieving state-of-the-art performance with significantly less training data.
Small molecule protonation is an important part of the preparation of small molecules for many types of computational chemistry protocols. For this, a correct estimation of the pKa values of the protonation sites of molecules is required. In this work, we present pKAce, a new web application for the prediction of micro-pKa values of the molecules' protonation sites. We adapt the state-of-the-art, equivariant, TensorNet model originally developed for quantum mechanics energy and force predictions to the prediction of micro-pKa values. We show that an adapted version of this model can achieve state-of-the-art performance comparable with established models while trained on just a fraction of their training data.