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Jchem
A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms
Ozonation of secondary wastewater effluents can reduce the discharge of micropollutants by...
Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach
Over the past few decades, hit identification has been greatly facilitated by advances in...
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...
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...
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...
Synthesis of Benzannulated Medium-ring Lactams via a Tandem Oxidative Dearomatization-Ring Expansion Reaction
Medium-ring natural products exhibit diverse biological activities but such scaffolds are...
A Ligand-Based Approach to the Discovery of Lead-Like Potassium Channel KV1.3 Inhibitors
Voltage-gated ion channels are key molecular targets for autoimmune diseases such as multiple...
QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays
The ability to determine which environmental chemicals pose the greatest potential threats to human...
Versatile protein recognition by the encoded display of multiple chemical elements on a constant macrocyclic scaffold
In nature, specific antibodies can be generated as a result of an adaptive selection and expansion...
Intracellular Drug Bioavailability: Effect of Neutral Lipids and Phospholipids
Intracellular unbound drug concentrations are the pharmacologically relevant concentrations for...
Structural insights into serotonin receptor ligands polypharmacology
Identifying desired interactions with a target receptor is often the first step when designing new...
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
Drug-induced inhibition of the human ether-à-go-go-related gene (hERG)-encoded potassium ion...