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Issue 22, 2004
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Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

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Abstract

This paper reports a detailed comparison of a range of different types of 2D fingerprints when used for similarity-based virtual screening with multiple reference structures. Experiments with the MDL Drug Data Report database demonstrate the effectiveness of fingerprints that encode circular substructure descriptors generated using the Morgan algorithm. These fingerprints are notably more effective than fingerprints based on a fragment dictionary, on hashing and on topological pharmacophores. The combination of these fingerprints with data fusion based on similarity scores provides both an effective and an efficient approach to virtual screening in lead-discovery programmes.

Graphical abstract: Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

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Publication details

The article was received on 30 Jun 2004, accepted on 09 Sep 2004 and first published on 29 Sep 2004


Article type: Paper
DOI: 10.1039/B409865J
Citation: Org. Biomol. Chem., 2004,2, 3256-3266
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    Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

    J. Hert, P. Willett, D. J. Wilton, P. Acklin, K. Azzaoui, E. Jacoby and A. Schuffenhauer, Org. Biomol. Chem., 2004, 2, 3256
    DOI: 10.1039/B409865J

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