Exploration of the Chemical Space of DNA-encoded Libraries

Pikalyova, Regina; Zabolotna, Yuliana; Volochnyuk, Dmitriy M.; Horvath, Dragos; Marcou, Gilles; Varnek, Alexandre

Exploration of the Chemical Space of DNA-encoded Libraries

Pikalyova, Regina; Zabolotna, Yuliana; Volochnyuk, Dmitriy M. et al.

Molecular informatics, 2022, 41(6), 2100289

Permalink : https://hdl.handle.net/2115/87611

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アクセス権	open access
URI	https://hdl.handle.net/2115/87611
タイトル	Exploration of the Chemical Space of DNA-encoded Libraries
著者	Pikalyova, Regina ; Zabolotna, Yuliana ; Volochnyuk, Dmitriy M. ; Horvath, Dragos ; Marcou, Gilles ; Varnek, Alexandre
著者名 Pikalyova, Regina
著者名 Zabolotna, Yuliana
著者名 Volochnyuk, Dmitriy M.
著者名 Horvath, Dragos
著者名 Marcou, Gilles
著者名 Varnek, Alexandre
言語	英語
キーワード	DNA-encoded libraries
	libraries design and comparison
	GTM
	drug design
	hit identification
発行日	2022-01-03
出版者	Wiley-Blackwell
収録物名	Molecular informatics
巻(号)	41(6)
ページ	2100289
抄録	DNA-Encoded Library (DEL) technology has emerged as an alternative method for bioactive molecules discovery in medicinal chemistry. It enables the simple synthesis and screening of compound libraries of enormous size. Even though it gains more and more popularity each day, there are almost no reports of chemoinformatics analysis of DEL chemical space. Therefore, in this project, we aimed to generate and analyze the ultra-large chemical space of DEL. Around 2500 DELs were designed using commercially available building blocks resulting in 2,5B DEL compounds that were compared to biologically relevant compounds from ChEMBL using Generative Topographic Mapping. This allowed to choose several optimal DELs covering the chemical space of ChEMBL to the highest extent and thus containing the maximum possible percentage of biologically relevant chemotypes. Different combinations of DELs were also analyzed to identify a set of mutually complementary libraries allowing to attain even higher coverage of ChEMBL than it is possible with one single DEL.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
PISSN	1868-1743
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1002/minf.202100289