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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...
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...
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...
Interpretable correlation descriptors for quantitative structure-activity relationships
The topological maximum cross correlation (TMACC) descriptors are alignment-independent 2D...
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...
Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems
The development of quantitative structure retention relationships (QSRR) having sufficient accuracy...
Designing High-Refractive Index Polymers Using Materials Informatics
A machine learning strategy is presented for the rapid discovery of new polymeric materials...
Indolizine-Based Scaffolds as Efficient and Versatile Tools: Application to the Synthesis of Biotin-Tagged Antiangiogenic Drugs
We describe the design and optimization of polyfunctional scaffolds based on a fluorescent...
Rapid membrane permeabilization of Listeria monocytogenes and Escherichia coli induced by antibacterial prenylated phenolic compounds from legumes
Prenylated phenolics from the Fabaceae are promising lead compounds for new antibacterials. Pools...
EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals
Endocrine disrupting chemicals (EDCs) are a group of compounds that affect the endocrine system,...