Virtual Library

Priaton has started the construction of an all new chemoinformatic platform to enable the handling of the gigantic MCR molecular space and the selection of the most promising compounds for libraries. This technology will revolutionize the lead finding and optimization process. It is Priaton’s concept of  a Virtual Library.

This concept enables the design of Focused Libraries and Target Focused Libraries according to the wishes of our partners and their medicinal-chemical tasks.

Examples for possible applications:

Having the 3D structure of a novel target and using docking fitness as selection criterion.

Having identified a natural product which is chemically unaccessible and using 3D ligand surface similarity to this compound to find chemically accessible compounds  from the virtual chemical space.

Having discovered an active chemical class which shows undesirable properties and using 2D pharmacophoric and 3D ligand surface as selection criterion for scaffold-hopping.

Selection criteria examples

• MW, number of rot. bonds, H-bond D&Acc, PSA, pKa, „rule of 25“ ...
• exclude „frequent hitters“, reactive or toxic groups, other unwanted features
• include general or therapeutic class drug property distributions
• information entropy based diversity design

As the selected compounds have been chosen on the basis of Priaton´s profound MCR expertise a rapid synthesis of the resulting libraries with a high success rate can be guaranteed.