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Article

Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts.

Toxicology mechanisms and methods - 1 Jun 2018

Toropov Andrey A, Toropova Alla P, Benfenati Emilio, Salmona Mario

Abstract excerpt

The aim of the present work is an attempt to define computable measure of similarity between different endpoints. The similarity of structural alerts of different biochemical endpoints can be used to solve tasks of medicinal chemistry. Optimal descriptors are a tool to build up models for different endpoints. The optimal descriptor is calculated with simplified molecular input-line entry system (SMILES). A group...

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Source

Identifiers

PMID: 29281931
DOI: 10.1080/15376516.2017.1422579

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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