The DOI matches its Crossref record; 19 of the 19 references it cites were found in a registry or an index.
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
Abstract
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 Report database suggest that fusing similarity scores is the most effective general approach, with the best individual results coming from the binary kernel discrimination technique.
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Cites
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Relating protein pharmacology by ligand chemistry
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Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
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Computational methods for prediction of in vitro effects of new chemical structures
Banerjee, P., Siramshetty, V. B., Drwal, M. N., & Preissner, R. (2016) · Journal of Cheminformatics · doi:10.1186/s13321-016-0162-2 · Cited by 60
Metadata
- Authors
- Hert, J., Willett, P., Wilton, D. J., Acklin, P., Azzaoui, K., Jacoby, E., & Schuffenhauer, A.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-02-20
- Volume
- 44
- Issue
- 3
- Pages
- 1177-1185
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2000541041
- Cited by
- 310
- References
- 19
- FWCI
- 28.23
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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