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.
@article{arxiv.2407.11103,
title = {PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks},
author = {Nikolai Schapin and Maciej Majewski and Mariona Torrens-Fontanals and Gianni De Fabritiis},
journal= {arXiv preprint arXiv:2407.11103},
year = {2024}
}