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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...
Picogram per liter quantification of pyrethroid and organophosphate insecticides in surface waters
Insecticides such as pyrethroids and organophosphates are extensively used globally. Once released...
Shrinking the haystack: an overarching search in chemical databases
Drug discovery is a knowledge-intensive process in which having the right information at hand can...
Low-molecular-mass nitrophenol-based compounds suitable for the effective tracking of pH gradient in isoelectric focusing
Low-molecular-mass isoelectric point (pI) markers are a reasonable alternative to commonly used...
Allamanda cathartica: A Review of the Phytochemistry, Pharmacology, Toxicology, and Biotechnology
In this work, we explore the current knowledge about the phytochemistry and in vitro and in vivo...
Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators
Autotaxin produces the bioactive lipid lysophosphatidic acid (LPA) and is a drug target of...
Development of QSAR machine learning-based models to forecast the effect of substances on malignant melanoma cells
SK-MEL-5 is a human melanoma cell line that has been used in various studies to explore new...