Chemotheca

For each lead compound developed in medicinal chemistry research several other inactive or less active molecules are synthetized/isolated and tested.
These chemical entities are useful for deriving structure activity relationships with respect to the original target, but their development and application stops, in the best cases, in a scientific manuscript and they are forgotten in some storage area.
Inactive or poorly active compounds could live a second life by testing them with respect to other targets.

The Mu.Ta.Lig COST Action project aims to address this by developing a virtual chemotheca.
Such a computational facility contains virtual compounds kindly provided by Mu.Ta.Lig participants whose are the intellectual owners.
For each entry, physico-chemical and ADME properties have been theoretically computed. Experimental activity data have been stored, if available.
Selected molecules can be acquired directly from their owners who are absolutely free to take accord as they like, without intermediation by Mu.Ta.Lig Virtual Chemotheca management