Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 57, Issue 4, Pages 700-709Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.7b00020
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Funding
- University of Berne
- Swiss National Science Foundation
- NCCR TransCure
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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 stereo chemically 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.
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