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Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening

International journal of molecular sciences, 2021-10, Vol.22 (21), p.11305

2021

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Molecular Dynamics Simulations to Investigate How PZM21 Affects the Conformational State of the μ-Opioid Receptor Upon Activation

International journal of molecular sciences, 2020-07, Vol.21 (13), p.4699

2020

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Studying the Binding Modes of Novel 2-Aminopyridine Derivatives as Effective and Selective c-Met Kinase Type 1 Inhibitors Using Molecular Modeling Approaches

Molecules (Basel, Switzerland), 2020-12, Vol.26 (1), p.52

2020

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Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Journal of computational chemistry, 2011-10, Vol.32 (13), p.2800-2809

2011

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Exploring the influence of carbon nanoparticles on the formation of β-sheet-rich oligomers of IAPP₂₂₋₂₈ peptide by molecular dynamics simulation

PloS one, 2013-06, Vol.8 (6), p.e65579

2013

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010-12, Vol.50 (12), p.2094-2111

2010

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Classification and Virtual Screening of Androgen Receptor Antagonists

Journal of chemical information and modeling, 2010-05, Vol.50 (5), p.861-874

2010

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Discovery and Identification of Pyrazolopyramidine Analogs as Novel Potent Androgen Receptor Antagonists

Frontiers in pharmacology, 2018-08, Vol.9, p.864-864

2018

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Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions

Frontiers in chemistry, 2020-09, Vol.8, p.582861-582861

2020

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Structural Optimization of Cannabidiol as Multifunctional Cosmetic Raw Materials

Antioxidants, 2023-01, Vol.12 (2), p.314

2023

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importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

Molecular diversity, 2010-11, Vol.14 (4), p.687-696

2010

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In silico classification and prediction of VIP derivatives as VPAC1/ VPAC2 receptor agonists/antagonists

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (1), p.33

2015

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Exploring the Interaction Mechanism Between Cyclopeptide DC3 and Androgen Receptor Using Molecular Dynamics Simulations and Free Energy Calculations

Frontiers in chemistry, 2018-04, Vol.6, p.119-119

2018

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Structure-activity relationship analysis of 3-phenylpyrazole derivatives as androgen receptor antagonists

Journal of biomolecular structure & dynamics, 2020-06, Vol.38 (9), p.2582-2591

2020

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Structure–activity relationship study of oxindole-based inhibitors of cyclin-dependent kinases based on least-squares support vector machines

Analytica chimica acta, 2007-01, Vol.581 (2), p.333-342

2007

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Recent Advances in the Chemistry of Heavier Group 14 Analogues of Carbonyls

Chemistry, an Asian journal, 2022-09, Vol.17 (18), p.e202200611-n/a

2022

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Prediction of infinite-dilution activity coefficients of organic solutes in ionic liquids using temperature-dependent quantitative structure–property relationship method

Chemical engineering journal (Lausanne, Switzerland : 1996), 2010-10, Vol.163 (3), p.195-201

2010

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Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method

Atmospheric environment (1994), 2010-08, Vol.44 (25), p.2954-2960

2010

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Synthesis and Characterization of an All-Germanium Analogue of Cyclobutane-1,3-diyl

Journal of the American Chemical Society, 2024-05, Vol.146 (21), p.14386-14390

2024

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A Combined Quantitative Structure-Activity Relationship Research of Quinolinone Derivatives as Androgen Receptor Antagonists

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (9), p.834

2015

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Global, local and novel consensus quantitative structure-activity relationship studies of 4-(Phenylaminomethylene) isoquinoline-1, 3 (2 H, 4 H)-diones as potent inhibitors of the cyclin-dependent kinase 4

Analytica chimica acta, 2009-06, Vol.644 (1), p.17-24

2009

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In vitro study on the interaction between thiophanate methyl and human serum albumin

Journal of photochemistry and photobiology. B, Biology, 2009-03, Vol.94 (3), p.158-163

2009

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novel method for protein-ligand binding affinity prediction and the related descriptors exploration

Journal of computational chemistry, 2009-04, Vol.30 (6), p.900-909

2009

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Structure-activity relationship analysis of carbobicyclo and oxabicyclo succinimide analogs as potential androgen receptor antagonists

Journal of biomolecular structure & dynamics, 2018-08, Vol.36 (11), p.2876-2892

2018

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Novel approaches for retention time prediction of oligonucleotides in ion-pair reversed-phase high-performance liquid chromatography

Journal of Chromatography A, 2009-05, Vol.1216 (20), p.4434-4439

2009

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Anti-Oxidation and Anti-Inflammatory Potency Evaluation of Ferulic Acid Derivatives Obtained through Virtual Screening

Molecular Dynamics Simulations to Investigate How PZM21 Affects the Conformational State of the μ-Opioid Receptor Upon Activation

Studying the Binding Modes of Novel 2-Aminopyridine Derivatives as Effective and Selective c-Met Kinase Type 1 Inhibitors Using Molecular Modeling Approaches

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Exploring the influence of carbon nanoparticles on the formation of β-sheet-rich oligomers of IAPP₂₂₋₂₈ peptide by molecular dynamics simulation

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Classification and Virtual Screening of Androgen Receptor Antagonists

Discovery and Identification of Pyrazolopyramidine Analogs as Novel Potent Androgen Receptor Antagonists

Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions

Structural Optimization of Cannabidiol as Multifunctional Cosmetic Raw Materials

importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

In silico classification and prediction of VIP derivatives as VPAC1/ VPAC2 receptor agonists/antagonists

Exploring the Interaction Mechanism Between Cyclopeptide DC3 and Androgen Receptor Using Molecular Dynamics Simulations and Free Energy Calculations

Structure-activity relationship analysis of 3-phenylpyrazole derivatives as androgen receptor antagonists

Structure–activity relationship study of oxindole-based inhibitors of cyclin-dependent kinases based on least-squares support vector machines

Recent Advances in the Chemistry of Heavier Group 14 Analogues of Carbonyls

Prediction of infinite-dilution activity coefficients of organic solutes in ionic liquids using temperature-dependent quantitative structure–property relationship method

Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method

Synthesis and Characterization of an All-Germanium Analogue of Cyclobutane-1,3-diyl

A Combined Quantitative Structure-Activity Relationship Research of Quinolinone Derivatives as Androgen Receptor Antagonists

Global, local and novel consensus quantitative structure-activity relationship studies of 4-(Phenylaminomethylene) isoquinoline-1, 3 (2 H, 4 H)-diones as potent inhibitors of the cyclin-dependent kinase 4

In vitro study on the interaction between thiophanate methyl and human serum albumin

novel method for protein-ligand binding affinity prediction and the related descriptors exploration

Structure-activity relationship analysis of carbobicyclo and oxabicyclo succinimide analogs as potential androgen receptor antagonists

Novel approaches for retention time prediction of oligonucleotides in ion-pair reversed-phase high-performance liquid chromatography

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