Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space. - Sergey Sosnin; Dmitry Karlov; Igor V. Tetko; Maxim V. Fedorov (J. Chem. Inf. Model., 2019)

Baseline Model for Predicting Protein-Ligand Unbinding Kinetics through Machine Learning. - Nurlybek Amangeldiuly; Dmitry Karlov; Maxim V. Fedorov (J. Chem. Inf. Model., 2020)

Intermolecular Interactions in G Protein-Coupled Receptor Allosteric Sites at the Membrane Interface from Molecular Dynamics Simulations and Quantum Chemical Calculations. - Tianyi Ding; Dmitry Karlov; Almudena Pino-Ángeles; Irina G. Tikhonova (J. Chem. Inf. Model., 2022)

Unraveling viral drug targets: a deep learning-based approach for the identification of potential binding sites. - Petr Popov; Roman Kalinin; Pavel Buslaev; Igor Kozlovskii; Mark Zaretckii; Dmitry Karlov; Alexander Gabibov; Alexey Stepanov (Briefings Bioinform., 2024)