Hello,

Some self-promotion.

Our group just published a paper in Nature Chemistry called Quantifying the chemical beauty of drugs (http://www.nature.com/nchem/journal/v4/n2/full/nchem.1243.html – FREE ACCESS).

The abstract will give more details than what I could say:

Drug-likeness is a key consideration when selecting compounds during the early stages of drug discovery. However, evaluation of drug-likeness in absolute terms does not reflect adequately the whole spectrum of compound quality. More worryingly, widely used rules may inadvertently foster undesirable molecular property inflation as they permit the encroachment of rule-compliant compounds towards their boundaries. We propose a measure of drug-likeness based on the concept of desirability called the quantitative estimate of drug-likeness (QED). The empirical rationale of QED reflects the underlying distribution of molecular properties. QED is intuitive, transparent, straightforward to implement in many practical settings and allows compounds to be ranked by their relative merit. We extended the utility of QED by applying it to the problem of molecular target druggability assessment by prioritizing a large set of published bioactive compounds. The measure may also capture the abstract notion of aesthetics in medicinal chemistry.

And in short, this a simple way to get one value for quantifying drug likeness of compounds using properties than can be computed easily with Pipeline Pilot, and provides insight on the results.

If you want an external view, Paul Leeson wrote a small article in Nature News&Views: http://www.nature.com/nature/journal/v481/n7382/full/481455a.html

On the Nature Chemistry website, the supplementary information contains the protocol and the file to run it on your own compounds. There is also a python and sql script. We also provide ChEMBL data with score. There is no need of other tool, and the library required is the chemistry one (no modelling required).

If you have any particular question about the PP implementation you can ask them here.

I hope you will find this tool useful for your research and intuitive to use and interpret.

Cheers,

Jérémy