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Publication

12 09 2020
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Enhancing Molecular Promiscuity Evaluation Through Assay Profiles

ABSTRACT: Purpose The growing amount of heterogeneous bioactivity data requires effective...

12 09 2020
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Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

ABSTRACT: The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed,...

12 09 2020
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Theoretical exploration of 2,20-bipyridines as electro-active compounds in flow batteries

ABSTRACT: Compounds from the 2,20-bipyridine molecular family were investigated for use as...

12 09 2020
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Salt-assisted pyrolysis of covalent organic frameworks to porous heteroatom-doped carbons for supercapacitive energy storage

Supercapacitors have attracted intensive research interest due to their advantages including longer...

12 09 2020
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New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS

Groundwater is a major drinking water resource, but its quality is threatened by a broad variety of...

12 09 2020
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Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors

The current study was conducted to elaborate a novel pharmacophore model to accurately map...

20 08 2020
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Markush Editor Brochure

Markush Editor : Smart assistant for patent claim drafting and Markush analysis

12 09 2019
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QSAR Development for Plasma Protein Binding: Influence of the Ionization State

This study explored several strategies to improve the performance of literature QSAR models for...

12 09 2019
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Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples

Vacuum-assisted evaporative concentration (VEC) was successfully applied and validated for the...

12 09 2019
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P-Type Low-Molecular-Weight Hydrogelators

As the use of low-molecular-weight gelators (LMWGs) as components in single and multicomponent...

12 09 2019
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A2B Adenosine Receptor Antagonists with Picomolar Potency

The A2B adenosine receptor (A2BAR) was proposed as a novel target for the (immuno)therapy of cancer...

12 09 2019
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Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein...