One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

• DOI: 10.1186/s13321-020-00445-4
• Publication Date: 2020-06-12T06:02:48Z
• Authors: Alice Capecchi; Daniel Probst; Jean-Louis Reymond
• Keywords: Metabolome

Molecular fingerprints are essential cheminformatics tools for virtual screening and mapping chemical space. Among the different types of fingerprints, substructure perform best small molecules such as drugs, while atom-pair preferable large peptides. However, no available fingerprint achieves good performance on both classes molecules.