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Updates in Rhea: SPARQLing biochemical reaction data
Rhea is a comprehensive and non-redundant resource of over 11 000 expert-curated biochemical...
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...
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...
Acemetacin–phosphatidylcholine interactions are determined by the drug ionization state
Gastrointestinal (GI) toxicity is a major drawback of the chronic use of nonsteroidal...
Interpretable correlation descriptors for quantitative structure-activity relationships
The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D...
Antibacterial prenylated stilbenoids from peanut (Arachis hypogaea)
Stilbenoids are a class of secondary metabolites with a stilbene backbone that can be produced by...
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...
Site-Specific In Vivo Bioorthogonal Ligation via Chemical Modulation
A critical limitation of bioorthogonal click chemistry for in vivo applications has been its low...
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...
Computational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map
Progress in olfaction is currently hampered by incomplete knowledge about chemical receptive ranges...
A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands
Sigma receptors are a fascinating receptor protein class whose ligands are actually under clinical...
Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol
A series of 5-aryl-1-alkylimidazole derivatives was synthesized using the van Leusen multicomponent...