Bologna, March 31st 2021

On March 31st at 4 pm (Italian time) the Cineca Quantum Computing Lab will present the work done in collaboration with Polytechnic of Milan regarding the use of D-Wave systems for the Ligand Expansion phase in Molecular Docking.

Molecular Docking is an important step of the drug discovery process which aims at calculating the preferred position and shape of one molecule to a second when they are bound to each other.

It is possible to identify three phases of Molecular Docking:

• Ligand Expansion, i.e. unfolding of the ligand molecule;
• Initial Placement, i.e. placement of the ligand into the protein pocket with rigid roto-translations;
• Shape Refinement, i.e. rotation of the ligand bonds in order to match the protein pocket.
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