Journal
JOURNAL OF CHEMINFORMATICS
Volume 6, Issue -, Pages -Publisher
BIOMED CENTRAL LTD
DOI: 10.1186/1758-2946-6-27
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Funding
- University of Bern
- Swiss National Science Foundation
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The properties of fragrance molecules in the public databases SuperScent and Flavornet were analyzed to define a fragrance-like (FL) property range (Heavy Atom Count <= 21, only C, H, O, S, (O + S) <= 3, Hydrogen Bond Donor <= 1) and the corresponding chemical space including FL molecules from PubChem (NIH repository of molecules), ChEMBL (bioactive molecules), ZINC (drug-like molecules), and GDB-13 (all possible organic molecules up to 13 atoms of C, N, O, S, Cl). The FL subsets of these databases were classified by MQN (Molecular Quantum Numbers, a set of 42 integer value descriptors of molecular structure) and formatted for fast MQN-similarity searching and interactive exploration of color-coded principal component maps in form of the FL-mapplet and FL-browser applications freely available at www.gdb.unibe.ch. MQN-similarity is shown to efficiently recover 15 different fragrance molecule families from the different FL subsets, demonstrating the relevance of the MQN-based tool to explore the fragrance chemical space.
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