| Autor: |
Hert, Jérôme, Willett, Peter, J. Wilton, David, Acklin, Pierre, Azzaoui, Kamal, Jacoby, Edgar, Schuffenhauer, Ansgar |
| Zdroj: |
Journal of Chemical Information and Modeling; May 2004, Vol. 44 Issue: 3 p1177-1185, 9p |
| Abstrakt: |
Fingerprint-based similarity searching is widely used for virtual screening when only a single bioactive reference structure is available. This paper reviews three distinct ways of carrying out such searches when multiple bioactive reference structures are available: merging the individual fingerprints into a single combined fingerprint; applying data fusion to the similarity rankings resulting from individual similarity searches; and approximations to substructural analysis. Extended searches on the MDL Drug Data Reportdatabase suggest that fusing similarity scores is the most effective general approach, with the best individual results coming from the binary kernel discrimination technique. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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