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

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 mathematical framewo...

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Détails bibliographiques
Publié dans:J Cheminform
Auteurs principaux: Miranda-Quintana, Ramón Alain, Rácz, Anita, Bajusz, Dávid, Héberger, Károly
Format: Artigo
Langue:Inglês
Publié: Springer International Publishing 2021
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC8067665/
https://ncbi.nlm.nih.gov/pubmed/33892799
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-021-00504-4
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