EU-OS physico-chemical properties assessment

Ensuring reproducibility and accuracy of data are important considerations for assay development, and for the validation of active compounds. To this aim, physico-chemical properties of submitted compounds will be assessed, in order to minimize the risk of false positives in high throughput screening.

The compounds from academic sources that do not comply with the desired standards (i.e., poorly soluble, or containing reactive groups) will be flagged but still accepted as part of the European Chemical Biology Library and Database, in order to raise awareness and allow for a rational interpretation of hit compounds.

Similarly, structural diversity, chemical space coverage and novelty of the compounds will be taken into account but not used as restriction criteria. It would be beneficial if chemists submit roughly a range of 5-10 compounds per vector and roughly 15-20 compounds per scaffold, in order to maintain the structural diversity of the EUOS library.

A computational approach which is very similar to the one adopted for the commercial part of the European Chemical Biology Library can be found in Horvath et al, 2014: