Molecular Diversity

, Volume 1, Issue 4, pp 217–222 | Cite as

Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds

  • John S. Delaney
Research Papers


A method for assessing the biological discriminating power of chemical similarity measures is presented. The main concern of this work was to develop an objective way of evaluating different similarity measures in terms of how well they distinguished between active and inactive compounds. In addition, we have explored the level of similarity required for optimal separation and commented on its implications for work in the field of chemical diversity studies. The results for one simple similarity measure showed that statistically significant separation could be achieved, and indicated a reasonable similarity value for future work.


Chemical similarity Biological response Diversity Statistical significance 


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Copyright information

© ESCOM Science Publishers B.V. 1996

Authors and Affiliations

  • John S. Delaney
    • 1
  1. 1.Chemistry I, Zeneca AgrochemicalsJealott's Hill Research StationBracknettUK

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