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Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

Wiley interdisciplinary reviews. Computational molecular science, 2022-05, Vol.12 (3), p.e1581-n/a

2022

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Flavonoids improve the stability and function of P23H rhodopsin slowing down the progression of retinitis pigmentosa in mice

Journal of neuroscience research, 2022-04, Vol.100 (4), p.1063-1083

2022

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Intermolecular Carbonyl–olefin Metathesis with Vinyl Ethers Catalyzed by Homogeneous and Solid Acids in Flow

Angewandte Chemie International Edition, 2020-03, Vol.59 (10), p.3846-3849

International ed. in English, 2020

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Cuminaldehyde as the Major Component of Cuminum cyminum, a Natural Aldehyde with Inhibitory Effect on Alpha-Synuclein Fibrillation and Cytotoxicity

Journal of food science, 2015-10, Vol.80 (10), p.H2336-H2345

2015

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New role of the antidepressant imipramine as a Fascin1 inhibitor in colorectal cancer cells

Experimental and Molecular Medicine, 2020, 52(0), , pp.1-12

2020

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The role of different sampling methods in improving biological activity prediction using deep belief network

Journal of computational chemistry, 2017-02, Vol.38 (4), p.195-203

2017

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Reply to Zarguan et al. Comment on "Budryn et al. Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies. Nutrients 2022, 14 , 2476"

Nutrients, 2022-11, Vol.14 (22), p.4860

2022

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Evaluation of affinity of bioactive isolates from various coffee extracts through binding with PPAR-γ with the use of isothermal titration calorimetry and docking simulation to prevent antidiabetic effects

Journal of thermal analysis and calorimetry, 2020-10, Vol.142 (2), p.877-887

2020

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Binding of Red Clover Isoflavones to Actin as A Potential Mechanism of Anti-Metastatic Activity Restricting the Migration of Cancer Cells

Molecules (Basel, Switzerland), 2018-09, Vol.23 (10), p.2471

2018

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Thorough characterization and stability of HP‐β‐cyclodextrin thymol inclusion complexes prepared by microwave technology: A required approach to a successful application in food industry

Journal of the science of food and agriculture, 2019-02, Vol.99 (3), p.1322-1333

2019

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Lycopene Prevents Mitochondrial Dysfunction during d‑Galactosamine/Lipopolysaccharide-Induced Fulminant Hepatic Failure in Albino Rats

Journal of proteome research, 2017-09, Vol.16 (9), p.3190-3199

2017

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Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

Drug discovery today, 2018-10, Vol.23 (10), p.1784-1790

2018

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Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition

Antioxidants, 2023-08, Vol.12 (9), p.1669

2023

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Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

The journal of physical chemistry. B, 2018-02, Vol.122 (7), p.2064-2072

2018

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METADOCK: A parallel metaheuristic schema for virtual screening methods

The international journal of high performance computing applications, 2018-11, Vol.32 (6), p.789-803

2018

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Generalized Baum-Welch algorithm based on the similarity between sequences

PloS one, 2013-12, Vol.8 (12), p.e80565-e80565

2013

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Studying noncovalent or covalent bond problem between smoothened and cholesterol by molecular dynamics simulation and Markov state model

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (32), p.19564-19575

2022

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Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

Chemical biology & drug design, 2018-07, Vol.92 (1), p.1221-1231

2018

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Accelerating Big Data Analysis through LASSO-Random Forest Algorithm in QSAR Studies

Bioinformatics, 2022-01, Vol.38 (2), p.469-475

2022

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Deep neural network in QSAR studies using deep belief network

Applied soft computing, 2018-01, Vol.62, p.251-258

2018

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Geometric deep learning methods and applications in 3D structure-based drug design

Drug discovery today, 2024-07, Vol.29 (7), p.104024, Article 104024

2024

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Profiling Auspicious Butyrylcholinesterase Inhibitory Activity of Two Herbal Molecules: Hyperforin and Hyuganin C

Chemistry & biodiversity, 2019-05, Vol.16 (5), p.e1900017-n/a

2019

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Managing, Analysing, and Integrating Big Data in Medical Bioinformatics: Open Problems and Future Perspectives

BioMed research international, 2014-01, Vol.2014, p.134023-13

2014

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In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation

Combinatorial chemistry & high throughput screening, 2018-01, Vol.21 (3), p.215

2018

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Evaluation of the inhibition of monoamine oxidase A by bioactive coffee compounds protecting serotonin degradation

Food chemistry, 2021-06, Vol.348, p.129108-129108, Article 129108

2021

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Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

Flavonoids improve the stability and function of P23H rhodopsin slowing down the progression of retinitis pigmentosa in mice

Intermolecular Carbonyl–olefin Metathesis with Vinyl Ethers Catalyzed by Homogeneous and Solid Acids in Flow

Cuminaldehyde as the Major Component of Cuminum cyminum, a Natural Aldehyde with Inhibitory Effect on Alpha-Synuclein Fibrillation and Cytotoxicity

New role of the antidepressant imipramine as a Fascin1 inhibitor in colorectal cancer cells

The role of different sampling methods in improving biological activity prediction using deep belief network

Reply to Zarguan et al. Comment on "Budryn et al. Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies. Nutrients 2022, 14 , 2476"

Evaluation of affinity of bioactive isolates from various coffee extracts through binding with PPAR-γ with the use of isothermal titration calorimetry and docking simulation to prevent antidiabetic effects

Binding of Red Clover Isoflavones to Actin as A Potential Mechanism of Anti-Metastatic Activity Restricting the Migration of Cancer Cells

Thorough characterization and stability of HP‐β‐cyclodextrin thymol inclusion complexes prepared by microwave technology: A required approach to a successful application in food industry

Lycopene Prevents Mitochondrial Dysfunction during d‑Galactosamine/Lipopolysaccharide-Induced Fulminant Hepatic Failure in Albino Rats

Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition

Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

METADOCK: A parallel metaheuristic schema for virtual screening methods

Generalized Baum-Welch algorithm based on the similarity between sequences

Studying noncovalent or covalent bond problem between smoothened and cholesterol by molecular dynamics simulation and Markov state model

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

Accelerating Big Data Analysis through LASSO-Random Forest Algorithm in QSAR Studies

Deep neural network in QSAR studies using deep belief network

Geometric deep learning methods and applications in 3D structure-based drug design

Profiling Auspicious Butyrylcholinesterase Inhibitory Activity of Two Herbal Molecules: Hyperforin and Hyuganin C

Managing, Analysing, and Integrating Big Data in Medical Bioinformatics: Open Problems and Future Perspectives

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation

Evaluation of the inhibition of monoamine oxidase A by bioactive coffee compounds protecting serotonin degradation

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