Supplementary Information for Manuscript "Bioturbo Similarity Searching: Combining Chemical and Biological Similarity to Discover Structurally Diverse Bioactive Molecules"
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Wassermann, Anne, Lounkine, Eugen and Glick, Meir (2013) Supplementary Information for Manuscript "Bioturbo Similarity Searching: Combining Chemical and Biological Similarity to Discover Structurally Diverse Bioactive Molecules". Journal of Chemical Information and Modeling, 53 (3). pp. 692-703. ISSN 1549-95961549-960X
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Abstract
A matrix reporting pairwise HTS-FP similarities (frequency scores) for a compound set taken from the ChEMBL databank is given. Similarity values are reported as integers and must be multiplied by 1E-6 to yield the similarity values reported in the manuscript. For matrix cells that are blank, similarities between the corresponding compounds could not be calculated because they shared less than three assays.
| Item Type: | Article |
|---|---|
| Date Deposited: | 13 Oct 2015 13:13 |
| Last Modified: | 03 Aug 2016 10:19 |
| URI: | https://oak.novartis.com/id/eprint/9558 |