One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
2020; BioMed Central; Volume: 12; Issue: 1 Linguagem: Inglês
10.1186/s13321-020-00445-4
ISSN1758-2946
AutoresAlice Capecchi, Daniel Probst, Jean‐Louis Reymond,
Tópico(s)Pharmacogenetics and Drug Metabolism
ResumoMolecular fingerprints are essential cheminformatics tools for virtual screening and mapping chemical space. Among the different types of fingerprints, substructure fingerprints perform best for small molecules such as drugs, while atom-pair fingerprints are preferable for large molecules such as peptides. However, no available fingerprint achieves good performance on both classes of molecules.
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