Mining ligand common substructures in biostructures:
Today May 15th 2018, Felix Concordia announces the first release of the FcRebuilder, an alternative software solution to existing docking technologies for Drug Discovery in pharmaceuical R&D.
FcRebuilder predicts partial to full ligand 3D bound conformation in binding site(s) by mining the PDB biostructural knowledge. The Protein Data Bank having now more than 140,000 entries is an attractive source of innovation when mined at subpockets level. From pool of aligned PDB subpocket-ligand structures, FcRebuilder is extracting substructures corresponding to the ligand to predict and then 3D-combining iteratively these fragments to rebuild as much of the 2D input ligand in a bound conformation. FcRebuilder is bringing a new approach to dock molecules by taking advantage of existing biostructural knowledge.