José Jiménez-Luna

<i>K</i>_DEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

José Jiménez-Luna, Miha Škalič, Gerard Martínez-Rosell et al. · Journal of Chemical Information and Modeling · 2018 · 928 citations · Full text

Shape-Based Generative Modeling for de Novo Drug Design

Miha Škalič, José Jiménez-Luna, Davide Sabbadin et al. · Journal of Chemical Information and Modeling · 2019 · 249 citations

Geometric Learning, Engineering, Machine Learning +23

QMugs, quantum mechanical properties of drug-like molecules

Clemens Isert, Kenneth Atz, José Jiménez-Luna et al. · Scientific Data · 2022 · 130 citations · Full text

Scalable emulation of protein equilibrium ensembles with generative deep learning

Sarah Lewis, Tim Hempel, José Jiménez-Luna et al. · Science · 2025 · 108 citations

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

José Jiménez-Luna, Miha Škalič, Nils Weskamp et al. · Journal of Chemical Information and Modeling · 2021 · 85 citations · Full text