Publications by authors named "Dmitry Karlov"

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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

Brief Bioinform· November 2023

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Characterization of the mechanism of bile salt hydrolase substrate specificity by experimental and computational analyses.
Dmitry S Karlov, Sarah L Long, Ximin Zeng, Fuzhou Xu, Kanhaya Lal

Structure· May 2023

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Intermolecular Interactions in G Protein-Coupled Receptor Allosteric Sites at the Membrane Interface from Molecular Dynamics Simulations and Quantum Chemical Calculations.
Tianyi Ding, Dmitry S Karlov, Almudena Pino-Angeles, Irina G Tikhonova

J Chem Inf Model· October 2022

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Biphenyl scaffold for the design of NMDA-receptor negative modulators: molecular modeling, synthesis, and biological activity.
Dmitry S Karlov, Nadezhda S Temnyakova, Dmitry A Vasilenko, Oleg I Barygin, Mikhail Y Dron

RSC Med Chem· July 2022

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Ureas derived from camphor and fenchone reveal enantiomeric preference of human soluble epoxide hydrolase.
Vladimir Burmistrov, Christophe Morisseau, Dmitry Pitushkin, Robert R Fayzullin, Dmitry Karlov

Results Chem· January 2022

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Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction.
Antonella Ciancetta, Amandeep Kaur Gill, Tianyi Ding, Dmitry S Karlov, George Chalhoub

ACS Cent Sci· November 2021

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A Facile Approach to Bis(isoxazoles), Promising Ligands of the AMPA Receptor.
Dmitry A Vasilenko, Kirill S Sadovnikov, Kseniya N Sedenkova, Dmitry S Karlov, Eugene V Radchenko

Molecules· October 2021

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Baseline Model for Predicting Protein-Ligand Unbinding Kinetics through Machine Learning.
Nurlybek Amangeldiuly, Dmitry Karlov, Maxim V Fedorov

J Chem Inf Model· December 2020

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Bioisosteric substitution of adamantane with bicyclic lipophilic groups improves water solubility of human soluble epoxide hydrolase inhibitors.
Vladimir Burmistrov, Christophe Morisseau, Dmitry Karlov, Dmitry Pitushkin, Andrey Vernigora

Bioorg Med Chem Lett· September 2020

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graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein-Ligand Complexes.
Dmitry S Karlov, Sergey Sosnin, Maxim V Fedorov, Petr Popov

ACS Omega· March 2020

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Imidazolidine-2,4,5- and pirimidine-2,4,6-triones - New primary pharmacophore for soluble epoxide hydrolase inhibitors with enhanced water solubility.
Vladimir Burmistrov, Christophe Morisseau, Vladimir D'yachenko, Dmitry Karlov, Gennady M Butov

Bioorg Med Chem Lett· February 2020

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Novel Positive Allosteric Modulators of AMPA Receptors Based on 3,7-Diazabicyclo[3.3.1]nonane Scaffold.
Mstislav I Lavrov, Dmitry S Karlov, Tatiana A Voronina, Vladimir V Grigoriev, Aleksey A Ustyugov

Mol Neurobiol· January 2020

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Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study.
Abdul-Akim D Guseynov, Sergey A Pisarev, Dmitry A Shulga, Vladimir A Palyulin, Maxim V Fedorov, Dmitry S Karlov

J Mol Model· September 2019

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Bivalent AMPA receptor positive allosteric modulators of the bis(pyrimidine) series.
Anna A Nazarova, Kseniya N Sedenkova, Dmitry S Karlov, Mstislav I Lavrov, Yuri K Grishin

Medchemcomm· September 2019

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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· March 2019

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Chemical space exploration guided by deep neural networks.
Dmitry S Karlov, Sergey Sosnin, Igor V Tetko, Maxim V Fedorov

RSC Adv· February 2019

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MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators.
Dmitry S Karlov, Mstislav I Lavrov, Vladimir A Palyulin, Nikolay S Zefirov

J Biomol Struct Dyn· August 2018

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Adamantyl thioureas as soluble epoxide hydrolase inhibitors.
Vladimir Burmistrov, Christophe Morisseau, Dmitry Pitushkin, Dmitry Karlov, Robert R Fayzullin

Bioorg Med Chem Lett· July 2018

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Cytokinin activity of N-benzyladenine derivatives assayed by interaction with the receptors in planta, in vitro, and in silico.
Ekaterina M Savelieva, Vladimir E Oslovsky, Dmitry S Karlov, Nikolay N Kurochkin, Irina A Getman

Phytochemistry· May 2018

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