Abstract
Fine fingerprints. Herein, we show that combinations of randomly generated fragments are signatures of active molecules. Small sets of such fragments are encoded as bit string representations and used for similarity searching. These fingerprints are successfully applied to mine high-throughput screening data sets. Shown are randomly generated substructures encoded as a small fingerprint that were extracted from a fragment pathway specific for cathepsin B inhibitors. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2452/2008/z700199_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
Published Version
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