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.

Smart Design of Small-Molecule Libraries: When Organic Synthesis Meets Cheminformatics / Lenci E.; Trabocchi A.. - In: CHEMBIOCHEM. - ISSN 1439-4227. - STAMPA. - 20(2019), pp. 1115-1123. [10.1002/cbic.201800751]

Smart Design of Small-Molecule Libraries: When Organic Synthesis Meets Cheminformatics

Lenci E.
;
Trabocchi A.
2019

Abstract

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.
20
1115
1123
Goal 3: Good health and well-being
Lenci E.; Trabocchi A.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2158/1157449
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