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Orthologue chemical space and its influence on target prediction
Motivation: In silico approaches often fail to utilize bioactivity data available for orthologous...
Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
Vacuum-assisted evaporative concentration (VEC) was successfully applied and validated for the...
Passive Permeability of Planar Lipid Bilayers to Organic Anions
The membrane permeability P of organic ions was reported to be governed by the structure of the...
A drug pocket at the lipid bilayer–potassium channel interface
Many pharmaceutical drugs against neurological and cardiovascular disorders exert their therapeutic...
Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides
DNA damage repair enzymes are promising targets in the development of new therapeutic agents for a...
Hybrid Pharmacophore Design, Molecular Docking, Synthesis, and Biological Evaluation of Novel Aldimine-Type Schiff Base Derivatives as Tubulin Polymerization Inhibitor
A series of hybrid aldimine-type Schiff base derivatives including trimethoxyphenyl ring and...
Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis
A design-of-experiment (DoE) model was developed, able to describe the retention times of a mixture...
Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action
Recent efforts by both academic and pharmaceutical researchers have focused on the HIV-1 capsid...
Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocol
A novel hybrid bioisostere generation/virtual screening method combined with narrowing of chemical...
Immunomodulatory Action of Substituted 1,3,4-Thiadiazines on the Course of Myocardial Infarction
This review focuses on the biological action of the compounds from the group of substituted...
Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2
A novel docking challenge has been set by the Drug Design Data Resource (D3R) in order to predict...
Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase
New tools are required to ensure the adequate control of the neglected tropical disease human...