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Exploration of the Chemical Space of DNA-encoded Libraries

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/87611

Title: Exploration of the Chemical Space of DNA-encoded Libraries
Authors: Pikalyova, Regina Browse this author
Zabolotna, Yuliana Browse this author
Volochnyuk, Dmitriy M. Browse this author
Horvath, Dragos Browse this author
Marcou, Gilles Browse this author
Varnek, Alexandre Browse this author
Keywords: DNA-encoded libraries
libraries design and comparison
GTM
drug design
hit identification
Issue Date: 3-Jan-2022
Publisher: Wiley-Blackwell
Journal Title: Molecular informatics
Volume: 41
Issue: 6
Start Page: 2100289
Publisher DOI: 10.1002/minf.202100289
Abstract: 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.
Type: article (author version)
URI: http://hdl.handle.net/2115/87611
Appears in Collections:化学反応創成研究拠点:ICReDD (Institute for Chemical Reaction Design and Discovery : ICReDD) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: Alexandre Varnek

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