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Smart Design of Small‐Molecule Libraries: When Organic Synthesis Meets Cheminformatics
Author(s) -
Lenci Elena,
Trabocchi Andrea
Publication year - 2019
Publication title -
chembiochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.05
H-Index - 126
eISSN - 1439-7633
pISSN - 1439-4227
DOI - 10.1002/cbic.201800751
Subject(s) - cheminformatics , chemical space , drug discovery , computer science , diversity (politics) , data science , computational biology , biochemical engineering , nanotechnology , chemistry , biology , engineering , bioinformatics , materials science , sociology , anthropology
Synthetic chemists are always looking for new methods to maximize the diversity and complexity of small‐molecule libraries. Diversity‐oriented synthesis can give access to new chemotypes with high chemical diversity, exploiting complexity‐generating reactions and divergent approaches. However, there is a need for new tools to drive synthetic efforts towards unexplored and biologically relevant regions of chemical space. Because the number of publicly accessible biological data will increase in the years to come, cheminformatics can represent a real opportunity to develop better chemical libraries. This minireview focuses on novel cheminformatics approaches used to design molecular scaffolds, as well as to analyze their quality, giving a perspective of them in the field of chemical biology and drug discovery through some selected case studies.