The well-known Lipinski Rule of 5 has been a reliable guideline for compounds selection for a number of screening projects. Following the Rule, however, has often resulted in filtering off potentially good candidates since physicochemical parameters are considered separately – although, those parameters are always interconnected. It is also known that there is a noticeable number of marketed drugs that violate at least one of the physicochemical parameters in the Rule.
Among the other metrics, Quantitative Estimate of Druglikeness (QED) is an integrative score to evaluate compounds’ favorability to become a hit. It is a method to quantify the drug-likeness considering the main molecular properties together. The contribution of each property is weighed accordingly to its influence on the compound drug-likeness.
A compound could have high QED score and not necessarily fall into Lipinski boundaries, and many approved drugs are a clear example to that. We have selected the compounds with high QED score (over 0.9) from a Chemspace Screening set. You can download the in-stock high-QED compounds on the website, the QED score is given in the file. For make-on-demand high-QED set please contact us at firstname.lastname@example.org