Journal
ACCOUNTS OF CHEMICAL RESEARCH
Volume 35, Issue 5, Pages 289-295Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ar010048x
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A general overview on quantum similarity and applications to QSAR is presented. The concepts regarding quantum similarity from its theoretical foundation and consecutive development, involving mathematical formulation and similarity measures, are presented and complemented with application examples. The practical part, based on the well-known Crammer 31 steroids set, covers approximate quantum similarity calculations, molecular superposition, and statistics. In this way, the reader will find both basic general information and applicability of quantum similarity.
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