Alejandro Varela-Rial

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 6

Top Topics

Convolutional Neural Networks

Protein Folding

Machine Learning

Molecular Dynamics Simulations

Top Venues

J. Chem. Inf. Model.

Publications

Nikolai Schapin, Maciej Majewski, Alejandro Varela-Rial, Carlos Arroniz, Gianni De Fabritiis
Machine Learning Small Molecule Properties in Drug Discovery. CoRR (2023)
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63 (18) (2023)
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. CoRR (2022)
Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. J. Chem. Inf. Model. 62 (2) (2022)
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. J. Chem. Inf. Model. 60 (6) (2020)
Miha Skalic, Alejandro Varela-Rial, José Jiménez, Gerard Martínez-Rosell, Gianni De Fabritiis
LigVoxel: inpainting binding pockets using 3D-convolutional neural networks. Bioinform. 35 (2) (2019)