Concepts and applications of chemical fingerprint for hit and lead screening
Concepts and applications of chemical fingerprint for hit and lead screening
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DOI：
10.1016/j.drudis.2022.103356
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
Xiujie Chen
中科院分区：
文献类型：
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作者：
Jingbo Yang;Yiyang Cai;Kairui Zhao;Hongbo Xie;Xiujie Chen
• 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. 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.
