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Webinar: Chemical Descriptors and Standardizers for Machine Learning Models
Types and confi gurations of chemical descriptors available to machine learning models The effects...
Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers
The phytochemical study of Euphorbia pedroi led to the isolation of a new tetracyclic triterpenoid...
Bougainvillea Genus: A Review on Phytochemistry, Pharmacology, and Toxicology
This review discusses the current knowledge of the phytochemistry and in vitro and in vivo...
Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks
Recently, many research groups have been addressing data-driven approaches for (retro)synthetic...
5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology
Drugs frequently require interactions with multiple targets—via a process known as...
Microwave-activated carbons from tucuma (Astrocaryum aculeatum) seed for efficient removal of 2-nitrophenol from aqueous solutions
Activated carbons (ACs) prepared from tucumã seed (Astrocaryum aculeatum) were used for...
Adsorption of perfluoroalkyl substances (PFAS) in groundwater by granular activated carbons: Roles of hydrophobicity of PFAS and carbon characteristics
ABSTRACT: The adsorption breakthrough behavior of nine perfluoroalkyl substances (PFAS) in...
Assessment of river sediment toxicity: Combining empirical zebrafish embryotoxicity testing with in silico toxicity characterization
ABSTRACT: Quantitative chemical analyses of 428 organic contaminants (OCs) indicated the presence...
Synthesis, Pharmacology, and Molecular Docking Studies on 6-Desoxo-N-methylmorphinans as Potent Opioid Receptor Agonists
Position 6 of the morphinan skeleton plays a key role in the -opioid receptor (MOR) activity in...
Current computational methods for predicting protein interactions of natural products
Natural products (NPs) are an indispensable source of drugs and they have a better coverage of the...
Optimization of Physicochemical Properties for 4‐Anilinoquinoline Inhibitors of Plasmodium falciparum Proliferation
We recently reported the medicinal chemistry reoptimization of a known human tyrosine kinase...