6 citations · 8 across the 3 of their papers we have counts for
3 papers
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
Nikolai Schapin, Maciej Majewski, Mariona Torrens-Fontanals +1
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…
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nicholas E. Charron, Felix Musil, Andrea Guljas +18
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a uni…
Machine Learning Small Molecule Properties in Drug Discovery
Nikolai Schapin, Maciej Majewski, Alejandro Varela +2
Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced…