EU-OPENSCREEN´s unique compound collection supports the exploration of the chemical space and target biology with Europe´s only open-access chemical biology infrastructure.
The main library, the European Chemical Biology Library (ECBL), consists of about 100.000 compounds with unbiased chemical diversity, designed by five renowned academic computational chemistry groups in member countries of EU-OPENSCREEN.
The following design strategy was applied:
- Selection of 40,000 compounds by each of the five groups, with the aim of achieving maximal chemical diversity based on different principles.
These principles examined
a) the substructure composition using 561 substructures from the World Drug Index (Lisurek/Kühne, FMP in Berlin),
b) the pre- dicted pharmacology profiles against 3.600 proteins (Mestres, GRIB in Barcelona),
c) negative scaffold comparison to the ChEMBL database and physicochemical property filtering (Skuta/Bartunek, IMG in Prague),
d) 3D pharmacophore fingerprints of compounds from MolPort (Kupio, Eastern Finland), and
e) enrichment for complex sp3 compounds with more stereocenters (Sopo/Guiliani, Fraunhofer ITMP in Hamburg)
- Use of prefilters such as a molecular weight range between 200 to 1200 g/mol, predicted aqueous solubility and chemical reactivity to reduce the commercially available compounds from major vendors from 5 million to about 2 million compounds
- Further down-scaling of the 200.000 compound set by deselecting panassay interference (so-called PAINS) com- pounds and carboxyl esters, and by remov- ing compounds that are already present in national screening libraries of EU-OPEN- SCREEN member countries
- A final collection of 132,000 compounds was then offered for purchase in a public tendering process