- Conference date: 25–30 September 2008
- Location: Heraklion, Crete (Greece)
In this paper we present an algorithm for the bits pattern extraction from fingerprints representing chemical compounds. Given a molecules dataset represented by a fingerprints matrix, the algorithm find bits subsets common to groups of molecules. The patterns extraction is performed in a step‐by‐step procedure allowing the building of a graph representing each molecule by means of a scaffold fingerprints based representation. The scaffold fingerprints graph can be used for the calculation of weighted similarity measurements between molecules dataset for its application in the development of QSAR prediction models.
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