2 citations · 4 across the 2 of their papers we have counts for
3 papers
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…
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr +5
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational…
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin +2
SkeleDock is a scaffold docking algorithm which uses the structure of a protein-ligand complex as a template to model the binding mode of a chemically similar system. This algorith…