Investigation of the Click-Chemical Space for Drug Design Using ZINClick

Methods Mol Biol. 2021:2266:3-10. doi: 10.1007/978-1-0716-1209-5_1.

Abstract

This chapter provides a brief overview of the applications of ZINClick virtual library. 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 . This virtual library is a good starting point to explore a new portion of chemical space.

Keywords: Chemical space; Chemoinformatics; Diversity; Library design; Similarity; Virtual screening.

MeSH terms

  • Alkynes / chemistry
  • Azides / chemistry
  • Click Chemistry / instrumentation
  • Click Chemistry / methods*
  • Databases, Chemical
  • Drug Design
  • Drug Discovery / methods*
  • Small Molecule Libraries / chemistry
  • Software
  • Triazoles / chemistry*

Substances

  • Alkynes
  • Azides
  • Small Molecule Libraries
  • Triazoles