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Grid-Based Technologies for In Silico Screening and Drug Design

Current medicinal chemistry, 2018-01, Vol.25 (29), p.3526

2018

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The design of compounds with desirable properties – The anti‐HIV case study

Journal of computational chemistry, 2023-04, Vol.44 (10), p.1016-1030

2023

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Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3960

2021

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Complementarity principle in terms of electron density for the study of EGFR complexes

Future medicinal chemistry, 2021-05, Vol.13 (10), p.863-875

2021

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Electron density analysis of CDK complexes using the AlteQ method

Future medicinal chemistry, 2020-08, Vol.12 (15), p.1387-1397

2020

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Nitrogen Containing Heterocycles as Anticancer Agents: A Medicinal Chemistry Perspective

Pharmaceuticals (Basel, Switzerland), 2023-02, Vol.16 (2), p.299

2023

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The Complementarity Principle—One More Step towards Analytical Docking on the Example of Dihydrofolate Reductase Complexes

Life (Basel, Switzerland), 2021-09, Vol.11 (9), p.983

2021

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Theoretical and experimental study on Chloroquine drug solubility in supercritical carbon dioxide via the thermodynamic, multi-layer perceptron neural network (MLPNN), and molecular modeling

Arabian journal of chemistry, 2022-12, Vol.15 (12), p.104371, Article 104371

2022

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Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database

Future medicinal chemistry, 2021-02, Vol.13 (4), p.363-378

2021

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Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions

Journal of computer-aided molecular design, 2019-11, Vol.33 (11), p.943-953

2019

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Concept of Hybrid Drugs and Recent Advancements in Anticancer Hybrids

Pharmaceuticals (Basel, Switzerland), 2022-08, Vol.15 (9), p.1071

2022

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Debelalactone Prevents Hepatic Cancer via Diminishing the Inflammatory Response and Oxidative Stress on Male Wistar Rats

Molecules (Basel, Switzerland), 2022-07, Vol.27 (14), p.4499

2022

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Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease

Future medicinal chemistry, 2020-02, Vol.12 (4), p.299-309

2020

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Development challenges of the architecture of intergenerational centers in Russia

Arhitekton, 2023-12 (4(84)), p.5

2023

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Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (24), p.13547-13563

2022

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Novel radial distribution function approach in the study of point mutations: the HIV-1 protease case study

Future medicinal chemistry, 2020-06, Vol.12 (11), p.1025-1036

2020

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Facile Access to 2-Selenoxo-1,2,3,4-tetrahydro-4-quinazolinone Scaffolds and Corresponding Diselenides via Cyclization between Methyl Anthranilate and Isoselenocyanates: Synthesis and Structural Features

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.5799

2022

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Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR

Current drug discovery technologies, 2017, Vol.14 (3), p.181

2017

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Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors

Journal of molecular graphics & modelling, 2020-12, Vol.101, p.107756-107756, Article 107756

2020

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2-Pyridylselenenyl versus 2-Pyridyltellurenyl Halides: Symmetrical Chalcogen Bonding in the Solid State and Reactivity towards Nitriles

Symmetry (Basel), 2021-12, Vol.13 (12), p.2350

2021

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Adducts of 2‑Pyridylselenenyl Halides and Nitriles as Novel Supramolecular Building Blocks: Four-Center Se···N Chalcogen Bonding versus Other Weak Interactions

Crystal growth & design, 2022-01, Vol.22 (1), p.313-322

2022

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Experimental - Theoretical approach for determination of Metformin solubility in supercritical carbon dioxide: Thermodynamic modeling

Case studies in thermal engineering, 2023-01, Vol.41, p.102649, Article 102649

2023

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Correction: Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center Se⋯N contacts

Dalton transactions : an international journal of inorganic chemistry, 2021-09, Vol.50 (36), p.12730-12730

2021

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Experimental measurement and thermodynamic modeling of Chlorothiazide solubility in supercritical carbon dioxide

Case studies in thermal engineering, 2023-01, Vol.41, p.102621, Article 102621

2023

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Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center Se⋯N contacts

Dalton transactions : an international journal of inorganic chemistry, 2021-08, Vol.50 (31), p.10689-10691

2021

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Grid-Based Technologies for In Silico Screening and Drug Design

The design of compounds with desirable properties – The anti‐HIV case study

Electron Density Analysis of SARS-CoV-2 RNA-Dependent RNA Polymerase Complexes

Complementarity principle in terms of electron density for the study of EGFR complexes

Electron density analysis of CDK complexes using the AlteQ method

Nitrogen Containing Heterocycles as Anticancer Agents: A Medicinal Chemistry Perspective

The Complementarity Principle—One More Step towards Analytical Docking on the Example of Dihydrofolate Reductase Complexes

Theoretical and experimental study on Chloroquine drug solubility in supercritical carbon dioxide via the thermodynamic, multi-layer perceptron neural network (MLPNN), and molecular modeling

Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database

Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions

Concept of Hybrid Drugs and Recent Advancements in Anticancer Hybrids

Debelalactone Prevents Hepatic Cancer via Diminishing the Inflammatory Response and Oxidative Stress on Male Wistar Rats

Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease

Development challenges of the architecture of intergenerational centers in Russia

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking

Novel radial distribution function approach in the study of point mutations: the HIV-1 protease case study

Facile Access to 2-Selenoxo-1,2,3,4-tetrahydro-4-quinazolinone Scaffolds and Corresponding Diselenides via Cyclization between Methyl Anthranilate and Isoselenocyanates: Synthesis and Structural Features

Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR

Computational insights into the binding mode of curcumin analogues against EP300 HAT domain as potent acetyltransferase inhibitors

2-Pyridylselenenyl versus 2-Pyridyltellurenyl Halides: Symmetrical Chalcogen Bonding in the Solid State and Reactivity towards Nitriles

Adducts of 2‑Pyridylselenenyl Halides and Nitriles as Novel Supramolecular Building Blocks: Four-Center Se···N Chalcogen Bonding versus Other Weak Interactions

Experimental - Theoretical approach for determination of Metformin solubility in supercritical carbon dioxide: Thermodynamic modeling

Correction: Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center Se⋯N contacts

Experimental measurement and thermodynamic modeling of Chlorothiazide solubility in supercritical carbon dioxide

Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center Se⋯N contacts

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