Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection

Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection

Abstract Despite being a central concept in cheminformatics, molecular similarity has so far been limited to the simultaneous comparison of only two molecules at a time and using one index, generally the Tanimoto coefficent. In a recent contribution we have not only introduced a complete mathematica...

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Bibliographic Details
Main Authors: Ramón Alain Miranda-Quintana, Anita Rácz, Dávid Bajusz, Károly Héberger
Format: Article
Language:English
Published: BMC 2021-04-01
Series:Journal of Cheminformatics
Subjects:
Multiple comparisons
Computational complexity
Scaling
Rankings
Extended similarity indices
Consistency
Online Access:https://doi.org/10.1186/s13321-021-00504-4

Internet

https://doi.org/10.1186/s13321-021-00504-4

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