D5.10 Implementation of an original workflow for allosteric drug design based on state-based pharmacology with the accurate calculation of the protein-ligand binding affinity for a defined conformation of the receptor based on HPC resources (ChemFlow,work

ChemFlow aims at preparing, running, and analyzing a virtual screening campaign based on docking with free energy rescoring, efficiently and semi-automatically. ChemFlow is currently tested on a number of protein-ligand complexes and shall be distributed freely within the end of SGA