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

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome. Capecchi, A., Probst, D., & Reymond, J. Journal of Cheminformatics, 12(1):43, June, 2020.

Paper doi abstract bibtex

Molecular 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.

@article{capecchi_one_2020,
	title = {One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome},
	volume = {12},
	issn = {1758-2946},
	shorttitle = {One molecular fingerprint to rule them all},
	url = {https://doi.org/10.1186/s13321-020-00445-4},
	doi = {10.1186/s13321-020-00445-4},
	abstract = {Molecular 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.},
	number = {1},
	urldate = {2025-05-05},
	journal = {Journal of Cheminformatics},
	author = {Capecchi, Alice and Probst, Daniel and Reymond, Jean-Louis},
	month = jun,
	year = {2020},
	keywords = {Chemical space, Databases, Locality sensitive hashing, Molecular fingerprints, Virtual screening},
	pages = {43},
}

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