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Computational Modeling of an Epidermal Growth Factor Receptor Single-Mutation Resistance to Cetuximab in Colorectal Cancer Treatment., , and . Journal of Chemical Information and Modeling, 53 (12): 3123-3126 (2013)High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing., , , , and . Journal of Chemical Information and Modeling, 50 (3): 397-403 (2010)LigVoxel: inpainting binding pockets using 3D-convolutional neural networks., , , , and . Bioinform., 35 (2): 243-250 (2019)Distributed computing as a virtual supercomputer: Tools to run and manage large-scale BOINC simulations., , and . Comput. Phys. Commun., 181 (8): 1402-1409 (2010)PlayMolecule BindScope: large scale CNN-based virtual screening on the web., , , and . Bioinform., 35 (7): 1237-1238 (2019)JCIM Special Issue on Generative Models for Molecular Design., , and . J. Chem. Inf. Model., 60 (3): 1072 (2020)SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials., , , , , , , , , and 2 other author(s). CoRR, (2022)NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics., , , , , , , and . CoRR, (2022)TorchRL: A data-driven decision-making library for PyTorch., , , , , , , and . CoRR, (2023)Dimensionality reduction methods for molecular simulations., , , and . CoRR, (2017)