title: Fragment Database FDB-17.
abstract: To better understand chemical space we recently enumerated the database GDB-17 containing 166.4 billion possible molecules up to 17 atoms of C, N, O, S and halogen following the simple rules of chemical stability and synthetic feasibility. However, due to the combinatorial explosion caused by systematic enumeration GDB-17 is strongly biased toward the largest, functionally and stereochemically most complex molecules and far too large for most virtual screening tools. Herein we selected a much smaller subset of GDB-17, called the fragment database FDB-17, which contains 10 million fragmentlike molecules evenly covering a broad value range for molecular size, polarity, and stereochemical complexity. The database is available at www.gdb.unibe.ch for download and free use, together with an interactive visualization application and a Web-based nearest neighbor search tool to facilitate the selection of new fragment-sized molecules for chemical synthesis.
authors.affiliation: Department of Chemistry and Biochemistry, University of Bern , Freiestrasse 3, 3012 Berne, Switzerland.
authors.forename: Ricardo
authors.initials: R
authors.lastname: Visini
authors.affiliation: Department of Chemistry and Biochemistry, University of Bern , Freiestrasse 3, 3012 Berne, Switzerland.
authors.forename: Mahendra
authors.initials: M
authors.lastname: Awale
authors.affiliation: Department of Chemistry and Biochemistry, University of Bern , Freiestrasse 3, 3012 Berne, Switzerland.
authors.forename: Jean-Louis
authors.identifier: 0000-0003-2724-2942
authors.initials: JL
authors.lastname: Reymond
mesh_terms: D000465:Algorithms; D062313:Databases, Pharmaceutical; D004353:Drug Evaluation, Preclinical; D004355:Drug Stability; D048088:Informatics / Q000379:methods*