ZINClick v.18: Expanding Chemical Space of 1,2,3-Triazoles
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 a...
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Veröffentlicht in: | Journal of chemical information and modeling 2019-05, Vol.59 (5), p.1697-1702 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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. |
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ISSN: | 1549-9596 1549-960X |
DOI: | 10.1021/acs.jcim.8b00615 |