A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
Quantitative Structure-Activity Relationships1986Vol. 5(1), pp. 18–25
Citations Over TimeTop 10% of 1986 papers
Abstract
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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