iSIM: instant similarity.
Digit Discov
; 3(6): 1160-1171, 2024 Jun 12.
Article
en En
| MEDLINE
| ID: mdl-38873032
ABSTRACT
The quantification of molecular similarity has been present since the beginning of cheminformatics. Although several similarity indices and molecular representations have been reported, all of them ultimately reduce to the calculation of molecular similarities of only two objects at a time. Hence, to obtain the average similarity of a set of molecules, all the pairwise comparisons need to be computed, which demands a quadratic scaling in the number of computational resources. Here we propose an exact alternative to this problem:
iSIM (instant similarity). iSIM performs comparisons of multiple molecules at the same time and yields the same value as the average pairwise comparisons of molecules represented by binary fingerprints and real-value descriptors. In this work, we introduce the mathematical framework and several applications of iSIM in chemical sampling, visualization, diversity selection, and clustering.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Digit Discov
Año:
2024
Tipo del documento:
Article