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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...
Construction of histidine-containing hydrocarbon stapled cell penetrating peptides for in vitro and in vivo delivery of siRNAs
ABSTRACT: A hydrocarbon stapled peptide based strategy was used to develop an optimized cell...
Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction
The thioether-sulfoxide-sulfone oxidation ladder is a feature significant for drug synthesis and...
Visualizing complex compounds in lab research - matching ELN with hosted Marvin JS for digitization
Visualizing complex compounds in lab research - matching ELN with hosted Marvin JS for digitization...
Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis
Sorption linearity and reversibility are implicit in models for the fate and transport of per- and...
Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors
Virtual Screening methodologies have emerged as efficient alternatives for the discovery of new...
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identifcation
A number of computational tools for metabolism prediction have been developed over the last 20...
Identifying new topoisomerase II poison scafolds by combining publicly available toxicity data and 2D/3D-based virtual screening
Molecular descriptor (2D) and three dimensional (3D) shape based similarity methods are widely used...
Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants
Cinnoline, pyridine, pyrimidine, and triazine her-bicides were found be inhibitors of the D1...
Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer
We report on the synergistic effect of PI3K inhibition with ALK inhibition for the possible...