title: Explicit Diversity Index (EDI): a novel measure for assessing the diversity of compound databases.
abstract: A novel diversity assessment method, the Explicit Diversity Index (EDI), is introduced for druglike molecules. EDI combines structural and synthesis-related dissimilarity values and expresses them as a single number. As an easily interpretable measure, it facilitates the decision making in the design of combinatorial libraries, and it might assist in the comparison of compound sets provided by different manufacturers. Because of its rapid calculation algorithm, EDI enables the diversity assessment of in-house or commercial compound collections.
authors.affiliation: AMRI Hungary, Zahony u. 7, H-1031 Budapest, Hungary, ComGrid Ltd., Zahony u. 7, H-1031 Budapest, Hungary.
authors.forename: Akos
authors.initials: A
authors.lastname: Papp
authors.forename: Anna
authors.initials: A
authors.lastname: Gulyas-Forró
authors.forename: Zsolt
authors.initials: Z
authors.lastname: Gulyas
authors.forename: György
authors.initials: G
authors.lastname: Dorman
authors.forename: Laszló
authors.initials: L
authors.lastname: Urge
authors.forename: Ferenc
authors.initials: F
authors.lastname: Darvas
mesh_terms: D000465:Algorithms; D003628:Database Management Systems; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry
chemical_list: D004364:Pharmaceutical Preparations