First released of the FcBioisostere software:
Today November 1st 2011, Felix Concordia announces the first release of the FcBioisostere software, an unique technology to get access to observed equivalent chemical functions between very similar binding subpockets.
FcBioisostere is detecting pairs of very overlapping chemical substructures and storing this information in a database that can searched from the user molecule of interest. In input of FcBioisostere, we recommend to use MED-SuMo software from MEDIT SA to generate pocket and subpocket 3D-alignments from the detected superposition of a various set of features including H-bond donor, acceptor, charge, hydrophobicity, aromaticity on the binding site surface. A powerful and intuitive graphical interface in FcBioisostere allows to optimize any input 2D/3D compound by browsing and/or filtering the suggested bioisosteric pairs, and to fuse the suggested chemical substitution if your input molecule is in 3D.
FcBioisostere is bringing an new source of bioisoteric data by mining the whole Protein Data Bank, these observed equivalences should provide a net advantage for chemists having to optimize additional properties in pharmacokinetic and metabolic responses, and/or having to escape from existing patents by selecting alternative equivalent chemical groups.