Hokkaido University Collection of Scholarly and Academic Papers >
Institute for Chemical Reaction Design and Discovery : ICReDD >
Peer-reviewed Journal Articles, etc >
Exploration of the Chemical Space of DNA-encoded Libraries
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
|