Chemaxon blog

12 09 2019
2 minutes

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)...

12 09 2019
< 1 minute

Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus

Zika flavivirus infection during pregnancy appears to produce higher risk of microcephaly, and also...

12 09 2019
< 1 minute

Removal of polar organic micropollutants by pilot-scale reverse osmosis drinking water treatment

The robustness of reverse osmosis (RO) against polar organic micropollutants (MPs) was investigated...

12 09 2019
< 1 minute

Updates in Rhea: SPARQLing biochemical reaction data

Rhea is a comprehensive and non-redundant resource of over 11 000 expert-curated biochemical...

12 09 2019
< 1 minute

Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks

Present work is devoted to the purposeful search of novel promising anti-inflammatory agents among...

12 09 2019
< 1 minute

Structural and Thermodynamic Basis of (+)-α-Pinene Binding to Human Cytochrome P450 2B6

Despite recent advances in atomic-level understanding of drug and inhibitor interactions with human...

12 09 2019
< 1 minute

Acemetacin–phosphatidylcholine interactions are determined by the drug ionization state

Gastrointestinal (GI) toxicity is a major drawback of the chronic use of nonsteroidal...

12 09 2019
< 1 minute

Interpretable correlation descriptors for quantitative structure-activity relationships

The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D...

12 09 2019
< 1 minute

Antibacterial prenylated stilbenoids from peanut (Arachis hypogaea)

Stilbenoids are a class of secondary metabolites with a stilbene backbone that can be produced by...

12 09 2019
< 1 minute

Combined Ligand and Fragment-based Drug Design of Selective Histone Deacetylase – 6 Inhibitors

Histone deacetylase 6 (HDAC6) is unique hydrolase within HDAC family, having pleiotropic...

12 09 2019
< 1 minute

Site-Specific In Vivo Bioorthogonal Ligation via Chemical Modulation

A critical limitation of bioorthogonal click chemistry for in vivo applications has been its low...

12 09 2019
< 1 minute

Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

Over-regulation of Heme oxygenase 1 (HO-1) has been recently identified in many types of human...