QED Bioactive Compounds

Nowadays, several rules and equations are commonly used for the description of the "attractiveness" of molecules for successive research in medicinal chemistry. One of them is the quantitative estimate of drug-likeness(QED) parameter proposed by Bickerton et al in 2012. It is a desirability function of several parameters: molecular weight, octanol-water partition coefficient, polar surface area, number of hydrogen bond donors and acceptors, number of rotatable bonds, number of aromatic rings, and number of chemical alerts(undesirable structural fragments). QED parameter is also known as a measure of the “chemical beauty” of the molecule and can take values from 0 to 1. More than 75% of orally bioavailable drugs have QED values greater than 0.50 and their median value is 0.65 (Warner et al). Also, it was proved that drugs with high QED values have greater absorption and bioavailability score(T.J. Ritchie et al). So this parameter can be used for the prediction of important pharmacological properties of potential hits for HTS.

We offer a library of “chemically beautiful” bioactive compounds, where we have selected 5404 compounds with QED values greater than 0.70 and sub-ten micromolar activity coefficient values.

Related terms: G protein-coupled receptor, GPCR, carbonic anhydrase, ligand-gated ion channels, catecholamine turnover, receptor tyrosine kinase, RTK, nRTK, eicosanoid turnover