TY - JOUR
T1 - ZINClick v.18
T2 - Expanding Chemical Space of 1,2,3-Triazoles
AU - Levré, Doriana
AU - Arcisto, Chiara
AU - Mercalli, Valentina
AU - Massarotti, Alberto
N1 - Publisher Copyright:
© 2018 American Chemical Society.
PY - 2019/5/28
Y1 - 2019/5/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85066824702&partnerID=8YFLogxK
U2 - 10.1021/acs.jcim.8b00615
DO - 10.1021/acs.jcim.8b00615
M3 - Article
SN - 1549-9596
VL - 59
SP - 1697
EP - 1702
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 5
ER -