Journal
DRUG DISCOVERY TODAY
Volume 27, Issue 11, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2022.103356
Keywords
Molecular fingerprints; Descriptors; drug R&D; Computational chemistry
Categories
Funding
- National Natural Science Foundation of China [61671191]
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This review provides a summary and classification of molecular fingerprints, emphasizing their significance in early drug research and development. It serves as a guide for selecting appropriate fingerprints for compounds in drug R&D.
Molecular fingerprints are used to represent chemical (structural, physicochemical, etc.) properties of large-scale chemical sets in a low computational cost way. They have a prominent role in transforming chemical data sets into consistent input formats (bit strings or numeric values) suitable for in silico approaches. In this review, we summarize and classify common and state-of-the-art fingerprints into eight different types (dictionary based, circular, topological, pharmacophore, protein-ligand interaction, shape based, reinforced, and multi). We also highlight applications of fingerprints in early drug research and development (R&D). Thus, this review provides a guide for the selection of appropriate fingerprints of compounds (or ligand-protein complexes) for use in drug R&D.
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