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Alejandro Varela-Rial
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2020 – today
- 2023
- [j4]Raimondas Galvelis
, Alejandro Varela-Rial
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63(18): 5701-5708 (2023) - [i2]Nikolai Schapin, Maciej Majewski, Alejandro Varela-Rial, Carlos Arroniz, Gianni De Fabritiis:
Machine Learning Small Molecule Properties in Drug Discovery. CoRR abs/2308.12354 (2023) - 2022
- [j3]Alejandro Varela-Rial
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. J. Chem. Inf. Model. 62(2): 225-231 (2022) - [i1]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 abs/2201.08110 (2022) - 2020
- [j2]Alejandro Varela-Rial
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. J. Chem. Inf. Model. 60(6): 2673-2677 (2020)
2010 – 2019
- 2019
- [j1]Miha Skalic
LigVoxel: inpainting binding pockets using 3D-convolutional neural networks. Bioinform. 35(2): 243-250 (2019)
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