Activity-relevant similarity values for fingerprints and implications for similarity searching.

ABSTRACT: A largely unsolved problem in chemoinformatics is the issue of how calculated compound similarity relates to activity similarity, which is central to many applications. In general, activity relationships are predicted from calculated similarity values. However, there is no solid scientific foundation to bridge between calculated molecular and observed activity similarity. Accordingly, the success rate of identifying new active compounds by similarity searching is limited. Although various attempts have been made to establish relationships between calculated fingerprint similarity values and biological activities, none of these has yielded generally applicable rules for similarity searching. In this study, we have addressed the question of molecular versus activity similarity in a more fund

SUBMITTER: Jasial S 

PROVIDER: S-EPMC4830209 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature