J Cheminform 2021 Jan 10;13(1). Epub 2021 Jan 10.
CZ-OPENSCREEN National Infrastructure for Chemical Biology, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28, Prague, Czech Republic.
Pointwise mutual information (PMI) is a measure of association used in information theory. In this paper, PMI is used to characterize several publicly available databases (DrugBank, ChEMBL, PubChem and ZINC) in terms of association strength between compound structural features resulting in database PMI interrelation profiles. As structural features, substructure fragments obtained by coding individual compounds as MACCS, PubChemKey and ECFP fingerprints are used. Read More