Comparison of Fragment Weighting Schemes for Substructural Analysis
- 1 January 1989
- journal article
- research article
- Published by Wiley in Quantitative Structure-Activity Relationships
- Vol. 8 (2) , 115-129
- https://doi.org/10.1002/qsar.19890080207
Abstract
Several methods have been described in the literature for the calculation of weights which represent the contribution of fragments to the overall activity or inactivity of molecules which contain them. These weighting schemes are based on fragment occurrence data in training sets of molecules for which the activity is known. This paper reports a comparison of several such schemes (fourteen fragment weights in all), using small datasets for which structural and activity data are available. The comparison reveals that the most effective weight seems to be one derived from research into document retrieval systems (where indexing terms are used to discriminate between relevant and non‐relevant documents).Keywords
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