Explicit Diversity Index (EDI): a novel measure for assessing the diversity of compound databases.
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.
Papp
Akos
A
AMRI Hungary, Zahony u. 7, H-1031 Budapest, Hungary, ComGrid Ltd., Zahony u. 7, H-1031 Budapest, Hungary.
Gulyas-Forró
Anna
A
Gulyas
Zsolt
Z
Dorman
György
G
Urge
Laszló
L
Darvas
Ferenc
F
D000465:Algorithms; D003628:Database Management Systems; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry
D004364:Pharmaceutical Preparations