Concepts and applications of chemical fingerprint for hit and lead screening. Issue 11 (November 2022)

• Record Type: Journal Article
• Authors: Yang, Jingbo; Cai, Yiyang; Zhao, Kairui; Xie, Hongbo; Chen, Xiujie
• Is Part Of: Drug discovery today. Volume 27:Issue 11(2022)
• Publication Date: 2022-11
• Subjects: Molecular fingerprints -- Descriptors -- drug R&D -- Computational chemistry; Drugs -- Design -- Periodicals; Drugs -- Research -- Periodicals; 615.1
• DOI: 10.1016/j.drudis.2022.103356
• Languages: English
• ISSNs: 1359-6446

Abstract

Highlights: Providing concepts and generation processes of chemical fingerprints. Comparing the algorithms and characteristics among different types of fingerprints. Summarizing the applications of chemical fingerprints in early drug R&D. Introducing the measurements and softwares for evaluating chemical similarities and generating chemical fingerprints. Abstract : 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.