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Estimating metabolic equilibrium constants: 2 Progress and future challenges
Group contribution, an important approach for estimating reaction equilibrium constants, is...
Synthesis and in silico evaluation of 1N-methyl-1S-methyl-2- nitroethylene (NMSM) derivatives against Alzheimer disease: to understand their interacting mechanism with acetylcholinesterase
Anomalous action of human acetylcholinesterase (hAChE) in Alzheimer’s disease (AD) was restrained...
High-performance virtual screening by targeting a high-resolution RNA dynamic ensemble
Dynamic ensembles hold great promise in advancing RNA-targeted drug discovery. Here we subjected...
Removal of amoxicillin from simulated hospital effluents by adsorption using activated carbons prepared from capsules of cashew of Para
High-surface-area activated carbons were prepared from an agroindustrial residue, Bertholletia...
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...
JChem for Office Tutorial Videos
We have launched a tutorial video series about the most common questions that come up while using...
Artificial intelligence (AI) backed up with cutting edge chemistry - Innoplexus and ChemAxon partner to get more out of life science data
Frankfurt, Germany - Budapest, Hungary, September 20, 2019 – View Official PRNewswire Press Release...