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Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays

International journal of molecular sciences, 2022-12, Vol.23 (23), p.15057

2022

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Nanoliposomes in Cancer Therapy: Marketed Products and Current Clinical Trials

International journal of molecular sciences, 2022-04, Vol.23 (8), p.4249

2022

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Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study

International journal of molecular sciences, 2016-07, Vol.17 (7), p.1131-1131

2016

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Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective

International journal of molecular sciences, 2023-05, Vol.24 (10), p.9102

2023

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Intranasal Drug Administration in Alzheimer-Type Dementia: Towards Clinical Applications

Pharmaceutics, 2023-05, Vol.15 (5), p.1399

2023

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Application of SSIR Method for the Design of Fungicides

Applied sciences, 2023-01, Vol.13 (2), p.1122

2023

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Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening

Journal of antimicrobial chemotherapy, 2006-03, Vol.57 (3), p.489-497

2006

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A New Hyaluronic Emulgel of Hesperetin for Topical Application-An In Vitro Evaluation

Journal of functional biomaterials, 2024-04, Vol.15 (4), p.89

2024

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Ranking Series of Cancer-Related Gene Expression Data by Means of the Superposing Significant Interaction Rules Method

Biomolecules (Basel, Switzerland), 2020-09, Vol.10 (9), p.1293

2020

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Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory

Theoretical chemistry accounts, 2023-12, Vol.142 (12), Article 129

2023

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Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods

Applied sciences, 2018-07, Vol.8 (7), p.1094

2018

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Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective

Structural chemistry, 2024-04, Vol.35 (2), p.541-551

2024

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Computational Evaluation and In Vitro Validation of New Epidermal Growth Factor Receptor Inhibitors

Current topics in medicinal chemistry, 2020-01, Vol.20 (18), p.1628-1639

2020

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Unveiling the Ro60-Ro52 complex

EXCLI journal, 2024-01, Vol.23, p.888-903

2024

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Testing selected optimal descriptors with artificial neural networks

RSC advances, 2013-01, Vol.3 (34), p.14710-14721

2013

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A review on the structural characterization of nanomaterials for nano-QSAR models

Beilstein journal of nanotechnology, 2024-07, Vol.15 (1), p.854-866

2024

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Molecular docking, expounding the chemo-, regio-selectivity, and the mechanism of [3 + 2] cycloloaddition reaction between nitrile-imine and (thio)-chalcone

Monatshefte für Chemie, 2024-07, Vol.155 (7), p.697-707

2024

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New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method

Journal of antimicrobial chemotherapy, 2004-01, Vol.53 (1), p.65-73

2004

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QSPR with descriptors based on averages of vertex invariants. An artificial neural network study

RSC advances, 2014, Vol.4 (84), p.44733-44740

2014

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In vitro activity of linezolid, clarithromycin and moxifloxacin against clinical isolates of Mycobacterium kansasii

Journal of antimicrobial chemotherapy, 2005-06, Vol.55 (6), p.950-953

2005

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Synergistic synthesis and computational analysis of novel indazole-2-Pyrone hybrids: Toxicity, Hirshfeld surface insights, and antiviral potential against HIV-1 and Coronaviruses

Journal of molecular structure, 2025-02, Vol.1321, p.139900, Article 139900

2025

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Exploring the synthesis and application of a pyrazole derivative in corrosion protection: Theoretical modeling and experimental investigations

Journal of molecular structure, 2024-09, Vol.1312, p.138458, Article 138458

2024

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Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study

Computational and theoretical chemistry, 2023-10, Vol.1228, p.114283, Article 114283

2023

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Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds

Croatica Chemica Acta, 2016-01, Vol.89 (4), p.1

2016

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Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate

Structural chemistry, 2024-09

2024

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Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays

Nanoliposomes in Cancer Therapy: Marketed Products and Current Clinical Trials

Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study

Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective

Intranasal Drug Administration in Alzheimer-Type Dementia: Towards Clinical Applications

Application of SSIR Method for the Design of Fungicides

Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening

A New Hyaluronic Emulgel of Hesperetin for Topical Application-An In Vitro Evaluation

Ranking Series of Cancer-Related Gene Expression Data by Means of the Superposing Significant Interaction Rules Method

Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory

Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods

Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective

Computational Evaluation and In Vitro Validation of New Epidermal Growth Factor Receptor Inhibitors

Unveiling the Ro60-Ro52 complex

Testing selected optimal descriptors with artificial neural networks

A review on the structural characterization of nanomaterials for nano-QSAR models

Molecular docking, expounding the chemo-, regio-selectivity, and the mechanism of [3 + 2] cycloloaddition reaction between nitrile-imine and (thio)-chalcone

New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method

QSPR with descriptors based on averages of vertex invariants. An artificial neural network study

In vitro activity of linezolid, clarithromycin and moxifloxacin against clinical isolates of Mycobacterium kansasii

Synergistic synthesis and computational analysis of novel indazole-2-Pyrone hybrids: Toxicity, Hirshfeld surface insights, and antiviral potential against HIV-1 and Coronaviruses

Exploring the synthesis and application of a pyrazole derivative in corrosion protection: Theoretical modeling and experimental investigations

Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study

Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds

Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate

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