Concepts and applications of chemical fingerprint for hit and lead screening

Jingbo Yang; Yiyang Cai; Kairui Zhao; Hongbo Xie; Xiujie Chen

doi:10.1016/j.drudis.2022.103356

Concepts and applications of chemical fingerprint for hit and lead screening

Drug Discov Today. 2022 Nov;27(11):103356. doi: 10.1016/j.drudis.2022.103356. Epub 2022 Sep 13.

Authors

Jingbo Yang¹, Yiyang Cai¹, Kairui Zhao¹, Hongbo Xie², Xiujie Chen³

Affiliations

¹ Department of Pharmagenomics, College of Bioinformatics Science and Technology, Harbin Medical University, 150081 Harbin, Heilongjiang, China.
² Department of Pharmagenomics, College of Bioinformatics Science and Technology, Harbin Medical University, 150081 Harbin, Heilongjiang, China. Electronic address: xiehongbo@ems.hrbmu.edu.cn.
³ Department of Pharmagenomics, College of Bioinformatics Science and Technology, Harbin Medical University, 150081 Harbin, Heilongjiang, China. Electronic address: chenxiujie@ems.hrbmu.edu.cn.

PMID: 36113834
DOI: 10.1016/j.drudis.2022.103356

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.

Keywords: Computational chemistry; Descriptors; Molecular fingerprints; drug R&D.

Publication types

Review