The original flagship application of HBP entitled the use of computational methods to design drugs. referred to as CDP6 was implemented April 1 2017 (though effectively end of July 2017) to foster a collaboration within HBP with the principal aim to fight against brain diseases by designing new drugs taking benefit of the new computational methodologies available.
It has been lead by JP Changeux (Institut Pasteur France) and P Carloni with G Rosetti as Scientific manager (both from Juelich Allemagne).
The scientific aims of CDP6 are twice :
- Exploit the recent developments of molecular dynamic simulations to target drug candidates to sites present on neurotransmitter receptors and –
- Adopt, instead of the classical concept of steric analogy the new paradigm of allosteric interaction between topographically distinct sites which are mediated by a discrete & reversible conformational change of the protein. The concept was shown to apply to the signal transduction process mediated by neurotransmitter receptors and new pharmacological effectors, referred to as allosteric modulators were discovered that enhance or depress the transduction process when they bind to sites distinct from the orthosteric sites for the neurotransmitter using both the G-proteins-receptors and the ligand gated ion channels like the nicotinic receptor (Changeux & Christopoulos 2016).