The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
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.
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Citations
Cites
Do Structurally Similar Molecules Have Similar Biological Activity?
Martin, Y. C., Kofron, J. L., & Traphagen, L. M. (2002) · Journal of Medicinal Chemistry · doi:10.1021/jm020155c · Cited by 806
Cited by
Similarity-based virtual screening using 2D fingerprints
Willett, P. (2006) · Drug Discovery Today · doi:10.1016/j.drudis.2006.10.005 · Cited by 849
Self-citationRecognizing Pitfalls in Virtual Screening: A Critical Review
Scior, T., Bender, A., Tresadern, G., Medina-Franco, J. L., Martínez-Mayorga, K., Langer, T., Cuanalo-Contreras, K., & Agrafiotis, D. K. (2012) · Journal of Chemical Information and Modeling · doi:10.1021/ci200528d · Cited by 438
Ursu, O., Rayan, A., Goldblum, A., & Oprea, T. I. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.52 · Cited by 276
Bender, A., Jenkins, J. L., Glick, M., Deng, Z., Nettles, J. H., & Davies, J. W. (2006) · Journal of Chemical Information and Modeling · doi:10.1021/ci600197y · Cited by 110
Metadata
- Authors
- Hert, J., Willett, P., Wilton, D. J., Acklin, P., Azzaoui, K., Jacoby, E., & Schuffenhauer, A.
- Venue
- Organic & Biomolecular Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2004
- Volume
- 2
- Issue
- 22
- Pages
- 3256
- ISSN
- 1477-0520 (ISSN-L)
- 1477-0539
- OpenAlex
- W2112912103
- Cited by
- 260
- References
- 1
- FWCI
- 19.39
- Type
- journal article
- Language
- en
- Open access
- closed
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