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Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase
Species of Aspidosperma are traditionally used to treat malaria, leishmaniasis, microbial, and...
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
High-throughput, comprehensive, and confident identifications of metabolites and other chemicals in...
Transport of N‐Nitrosamines through a Reverse Osmosis Membrane: Role of Molecular Size & Nitrogen Atoms
Reliable and adequate removal of small and uncharged trace organic chemicals, particularly...
Sensitive Analysis of Sialic Acid and Related Compound by Hydrophilic Interaction Liquid Chromatography Using Fluorescence Detection after Derivatization with DBD-PZ
N-Acetylneuraminic acid (NANA) has been reported to react with hydrogen peroxide in vitro to...
Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata
Dyes are widely used in various sectors and can be released into the environment where they persist...
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
In this work, we present a new method for predicting complex physical-chemical properties of...
Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway
Thebaine 6-O-demethylase (T6ODM) from Papaver somniferum (opium poppy), which belongs to the...
QSARs to predict adsorption affinity of organic micropollutants for activated carbon and b-cyclodextrin polymer adsorbents
The removal of organic micropollutants (MPs) from water by means of adsorption is determined by the...
Remain compliant with Controlled Substances regulations
Legislation covering controlled substances exists at local, national and international levels, and...
Morphing of Ibogaine: A Successful Attempt into the Search for Sigma-2 Receptor Ligands
Ibogaine is a psychoactive indole alkaloid with high affinity for several targets including the σ2...
Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS)...