Alejandro Varela‐Rial

GPCRmd uncovers the dynamics of the 3D-GPCRome

Ismael Rodríguez‐Espigares, Mariona Torrens‐Fontanals, Johanna K. S. Tiemann et al. · Nature Methods · 2020 · 198 citations · Full text

Life Sciences, Biology, Molecular Biology +10

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

Raimondas Galvelis, Alejandro Varela‐Rial, Stefan Doerr et al. · Journal of Chemical Information and Modeling · 2023 · 90 citations · Full text

Natural Sciences, Biophysics, Chemistry +15

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

Miha Škalič, Alejandro Varela‐Rial, José Jiménez-Luna et al. · Bioinformatics · 2018 · 70 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +16

Structure based virtual screening: Fast and slow

Alejandro Varela‐Rial, Maciej Majewski, Gianni De Fabritiis · Wiley Interdisciplinary Reviews Computational Molecular Science · 2021 · 64 citations

Pharmacy, Biophysics, Medicinal Chemistry +14

Machine learning small molecule properties in drug discovery

Nikolai Schapin, Maciej Majewski, Alejandro Varela‐Rial et al. · Artificial Intelligence Chemistry · 2023 · 33 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +15