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paper

Fragment Database FDB-17.

📄 Paper Details
Fragment Database FDB-17.
Visini R, Awale M, Reymond JL
Journal of chemical information and modeling PubMed DOI
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 sm...

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