Evaluator

Hello...





I just have a very simple question. In the documentation there are two examples I am curious about the scientific background, i.e. the publication those rules were made up. The first one is the lead-likeness filter, although I think that this is something published by Tudor Oprea. But I really do not know, where the bioavailability rules come from. Any help?





Thanks a lot,





tobias

We've made a mistake not referring to the origins of the sample filters in the documentation, we will correct that. Although, most of them are based on scientific publications, they are just for illustrating purposes showing "how to code" your own filters.





The bioavailability filter is a "custom" filter partly based on an article published by James Blakes


(http://www.arraybiopharma.com/Documents/PDF/Blakes%20Paper.pdf). It concludes, that existing drugs sometimes violate a rule, but not more than one. The bioavailabity filter demonstrates how you can formulate a condition like that. We included the standard Lipinski's rules with rotatable bond, PSA and fused aromatic ring calculations. Except for one, all of them appear in the above article, but I unfortunately do not remember which article referred to the number of fused aromatic rings in this relation. I will try to find it, but it will probably take some time, since I lost most of my literature data recently due to a HDD failure.


The scaffold hopping example is for illustration purposes only as well.





We will make this clear in the documentation. Thank you for the good question!