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A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
Abstract
Six weighting schemes and six similarity coefficients have been used in a systematic comparison of measures for the determination of inter‐molecular structural similarity. The effectiveness of the measures for molecular property prediction was tested using sixteen small sets of compounds for which property data was available. The comparison suggests that the weighting of fragments by their frequency of occurrence in molecules is often useful, but that there are only small differences in performance between the similarity coefficients tested.
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Cited by
Daina, A., Michielin, O., & Zoete, V. (2019) · Nucleic Acids Research · doi:10.1093/nar/gkz382 · Cited by 4,534
Willett, P., Barnard, J. M., & Downs, G. M. (1998) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci9800211 · Cited by 1,765
Self-citationSimilarity-based virtual screening using 2D fingerprints
Willett, P. (2006) · Drug Discovery Today · doi:10.1016/j.drudis.2006.10.005 · Cited by 849
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Zhu, H., Tropsha, A., Fourches, D., Varnek, A., Papa, E., Gramatica, P., Öberg, T., Dao, P., Cherkasov, A., & Tetko, I. V. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci700443v · Cited by 287
Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited
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Metadata
- Authors
- Willett, P., & Winterman, V.
- Venue
- Quantitative Structure-Activity Relationships
- Publisher
- Wiley
- Published
- 1986-01
- Volume
- 5
- Issue
- 1
- Pages
- 18-25
- ISSN
- 0931-8771 (ISSN-L)
- 1521-3838
- OpenAlex
- W1963790256
- Cited by
- 201
- References
- 0
- FWCI
- 4.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- Willett, P., & Winterman, V. (1986). A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity. Quantitative Structure-Activity Relationships. https://doi.org/10.1002/qsar.19860050105
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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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