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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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The Influence of Hydrogen Atoms on the Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease Complexes with Inhibitors

Current drug discovery technologies, 2021, Vol.18 (3), p.414-422

2021

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Topological Analysis of Electron Density in Large Biomolecular Systems

Current drug discovery technologies, 2019, Vol.16 (4), p.437-448

2019

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Platinum(IV) compounds as potential drugs: a quantitative structure-activity relationship study

Bioimpacts, 2023, Vol.13 (5), p.373-382

2023

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ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

Journal of chemical information and modeling, 2012-08, Vol.52 (8), p.2310-2316

2012

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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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A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Molecular diversity, 2022-10, Vol.26 (5), p.2631-2645

2022

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Compressibility of Gas Hydrates

Chemphyschem, 2011-09, Vol.12 (13), p.2476-2484

2011

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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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Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density

Acta crystallographica. Section B, Structural science, 2007-02, Vol.63 (1), p.142-150

2007

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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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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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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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Unusual Synthesis of Triosmium Carbene Clusters by Tandem Activation of Chlorohydrocarbons and Heterocyclic Amines

European journal of inorganic chemistry, 2021-03, Vol.2021 (10), p.989-996

2021

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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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Technique for Energy Decomposition in the Study of “Receptor-Ligand” Complexes

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1389-1406

2009

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Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal

Journal of the American Chemical Society, 2006-11, Vol.128 (45), p.14728-14734

2006

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A new paradigm for pattern recognition of drugs

Journal of computer-aided molecular design, 2008-06, Vol.22 (6-7), p.489-505

2008

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An approximation of the Cioslowski–Mixon bond order indexes using the AlteQ approach

Journal of computer-aided molecular design, 2013-09, Vol.27 (9), p.793-805

2013

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Platinum(IV) compounds as potential drugs: a quantitative structure-activity relationship study

Bioimpacts, 2023-01, Vol.13 (5), p.S1-S23

2023

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Platinum(IV) compounds as potential drugs: a quantitative structureactivity relationship study

Bioimpacts, 2023-01, Vol.13 (5), p.373-382

2023

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Theoretical study of solvent influence on the regiospecificity of the reaction of 3-phenyl-s-tetrazine with ketene-N,N-aminal

ARKIVOC, 2004-10, Vol.2004 (11), p.43-52

2004

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

The Influence of Hydrogen Atoms on the Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease Complexes with Inhibitors

Topological Analysis of Electron Density in Large Biomolecular Systems

Platinum(IV) compounds as potential drugs: a quantitative structure-activity relationship study

ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions

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

A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study

Compressibility of Gas Hydrates

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

Electron density analysis of CDK complexes using the AlteQ method

Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density

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

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

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

Unusual Synthesis of Triosmium Carbene Clusters by Tandem Activation of Chlorohydrocarbons and Heterocyclic Amines

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

Technique for Energy Decomposition in the Study of “Receptor-Ligand” Complexes

Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal

A new paradigm for pattern recognition of drugs

An approximation of the Cioslowski–Mixon bond order indexes using the AlteQ approach

Platinum(IV) compounds as potential drugs: a quantitative structure-activity relationship study

Platinum(IV) compounds as potential drugs: a quantitative structureactivity relationship study

Theoretical study of solvent influence on the regiospecificity of the reaction of 3-phenyl-s-tetrazine with ketene-N,N-aminal

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