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Enhancing Molecular Promiscuity Evaluation Through Assay Profiles
ABSTRACT: Purpose The growing amount of heterogeneous bioactivity data requires effective...
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,...
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...
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...
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...
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...
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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...
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...
P-Type Low-Molecular-Weight Hydrogelators
As the use of low-molecular-weight gelators (LMWGs) as components in single and multicomponent...
A2B Adenosine Receptor Antagonists with Picomolar Potency
The A2B adenosine receptor (A2BAR) was proposed as a novel target for the (immuno)therapy of cancer...
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...