Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
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- 作者：Dávid Bajusz ; Anita Rácz ; Károly Héberger
- 关键词：Fingerprint ; Similarity ; Ranking ; Data fusion ; Analysis of variance ; Sum of ranking differences ; Distance metrics
- 刊名：Journal of Cheminformatics
- 出版年：2015
- 出版时间：December 2015
- 年：2015
- 卷：7
- 期：1
- 全文大小：2,089 KB
- 刊物类别：Physics and Astronomy
- 刊物主题：Computer Applications in Chemistry
Theoretical and Computational Chemistry
Computational Biology/Bioinformatics
Documentation and Information in Chemistry - 出版者：Chemistry Central Ltd
- ISSN：1758-2946
文摘
Background Cheminformaticians are equipped with a very rich toolbox when carrying out molecular similarity calculations. A large number of molecular representations exist, and there are several methods (similarity and distance metrics) to quantify the similarity of molecular representations. In this work, eight well-known similarity/distance metrics are compared on a large dataset of molecular fingerprints with sum of ranking differences (SRD) and ANOVA analysis. The effects of molecular size, selection methods and data pretreatment methods on the outcome of the comparison are also assessed.