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ACS Omega|March 24, 2020
graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein-Ligand ComplexesDmitry S Karlov, Sergey Sosnin, Maxim V Fedorov, et al.RSC Advances|May 6, 2022
Chemical space exploration guided by deep neural networksDmitry S Karlov, Sergey Sosnin, Igor V Tetko, et al.Journal of Chemical Information and Modeling|September 30, 2022
Intermolecular Interactions in G Protein-Coupled Receptor Allosteric Sites at the Membrane Interface from Molecular Dynamics Simulations and Quantum Chemical CalculationsTianyi Ding, Dmitry S Karlov, Almudena Pino-Angeles, et al.Communications Chemistry|January 10, 2026
DyeDactic workflow to predict halochromism of biosynthetic colourantsDmitry S Karlov, Rodolfo Marques, Richard J Wheatley, et al.ACS Central Science|November 29, 2021
Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site PredictionAntonella Ciancetta, Amandeep Kaur Gill, Tianyi Ding, et al.Journal of Molecular Modeling|September 13, 2019
Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking studyAbdul-Akim D Guseynov, Sergey A Pisarev, Dmitry A Shulga, et al.Molecular Neurobiology|September 14, 2019
Novel Positive Allosteric Modulators of AMPA Receptors Based on 3,7-Diazabicyclo[3.3.1]nonane ScaffoldMstislav I Lavrov, Dmitry S Karlov, Tatiana A Voronina, et al.Structure (London, England : 1993)|March 24, 2023
Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analysesDmitry S Karlov, Sarah L Long, Ximin Zeng, et al.Medchemcomm|December 6, 2019
Bivalent AMPA receptor positive allosteric modulators of the bis(pyrimidine) seriesAnna A Nazarova, Kseniya N Sedenkova, Dmitry S Karlov, et al.Nature Communications|February 23, 2026
Structural and dynamic insights into agonist recognition and function of the thromboxane A<sub>2</sub> receptorPawel Krawinski, Donna Matzov, Aoife Ryder, et al.Pageof 2