Chemaxon newsroom
Calculator plugins logp logd pka etc
Filter by content type
P-Type Low-Molecular-Weight Hydrogelators
As the use of low-molecular-weight gelators (LMWGs) as components in single and multicomponent...
A2B Adenosine Receptor Antagonists with Picomolar Potency
The A2B adenosine receptor (A2BAR) was proposed as a novel target for the (immuno)therapy of cancer...
In Silico Identification of JMJD3 Demethylase Inhibitors
In the search for new demethylase inhibitors, we have developed a multistep protocol for in silico...
Design, selection and in vitro evaluation of potential, small-molecule complement C1s inhibitors
The complement system (CS) is a key component of innate immunity, which is involved in several...
Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS
In nontarget screening, structure elucidation of small molecules from high resolution mass...
ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification
High throughput, comprehensive, and confident identifications of metabolites and other chemicals in...
A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17
Cytochrome P450 17α-hydroxylase, 17,20-lyase (P450c17) is a key enzyme in the synthesis of cortisol...
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...
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...