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J Chem Inf Model ; 59(5): 1697-1702, 2019 05 28.
Artigo em Inglês | MEDLINE | ID: mdl-30419167

RESUMO

In the last years, we have investigated the click-chemical space covered by molecules containing the triazole ring and generated a database of 1,2,3-triazoles called ZINClick, starting from literature-reported alkynes and azides synthesizable in no more than three synthetic steps from commercially available products. This combinatorial database contains millions of 1,4-disubstituted 1,2,3-triazoles that are easily synthesizable. The library is regularly updated and can be freely downloaded from http://www.ZINClick.org . In this communication, the new implementation of ZINClick will be discussed as well as our new strategy for clustering the chemical space covered by 1,4-disubstituted 1,2,3-triazoles around their availability: from direct purchase to different degrees of synthetic feasibility of the compounds.


Assuntos
Quimioinformática , Triazóis/química , Triazóis/síntese química , Alcinos/química , Química Click , Internet , Modelos Moleculares , Conformação Molecular , Interface Usuário-Computador
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