A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
作者:
Peter Willett,
Vivienne Winterman,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1986)
卷期:
Volume 5,
issue 1
页码: 18-25
ISSN:0931-8771
年代: 1986
DOI:10.1002/qsar.19860050105
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractSix 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 teste
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