Introduction to Molecular Fingerprints

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∟Introduction to Molecular Fingerprints

This chapter provides introductions to commonly used molecular fingerprint generation methods, including Morgan Algorithm, Daylight Method, CACTVS method, ECFP method and FCFP method.

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Summary of Molecular Fingerprint Methods

Morgan Algorithm - 1965

Daylight Fingerprint Method - 1987

CACTVS/PubChem Fingerprint Method - 1994

ECFP (Extended Connectivity Fingerprint) Method - 2000

FCFP (Functional-Class Fingerprints) Method

Takeaways:

Structural Fingerprint Methods are based on a given set of substructures, for example, CACTVS keys.
Path-Based Fingerprint Methods use atom connection paths (or subgraphs) to generate fingerprints, for example Daylight fingerprints.
Circular Fingerprint Methods use the Morgan algorithm to build fingerprints iteratively with information in circular neighboring areas, for example Morgan fingerprints