Alejandro Varela-Rial

According to our database, Alejandro Varela-Rial authored at least 6 papers between 2019 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

J. Chem. Inf. Model., September, 2023

Machine Learning Small Molecule Properties in Drug Discovery.

Nikolai Schapin, Maciej Majewski, Alejandro Varela-Rial, Carlos Arroniz, Gianni De Fabritiis

CoRR, 2023

2022

PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks.

Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis

J. Chem. Inf. Model., 2022

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics.

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

CoRR, 2022

2020

SkeleDock: A Web Application for Scaffold Docking in PlayMolecule.

Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis

J. Chem. Inf. Model., 2020

2019

LigVoxel: inpainting binding pockets using 3D-convolutional neural networks.

Miha Skalic, Alejandro Varela-Rial, José Jiménez, Gerard Martínez-Rosell, Gianni De Fabritiis

Bioinform., 2019