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Employing Photocatalysis for the Design and Preparation of DNA‐Encoded Libraries: A Case Study
Author(s) -
Kölmel Dominik K.,
Zhu Hongyao,
Flanagan Mark E.,
Sakata Sylvie K.,
Harris Anthony R.,
Wan Jinqiao,
Morgan Barry A.
Publication year - 2021
Publication title -
the chemical record
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.61
H-Index - 78
eISSN - 1528-0691
pISSN - 1527-8999
DOI - 10.1002/tcr.202000148
Subject(s) - computer science , chemical space , nanotechnology , selection (genetic algorithm) , dna , synthetic biology , property (philosophy) , drug discovery , key (lock) , space (punctuation) , biochemical engineering , data science , combinatorial chemistry , computational biology , chemistry , engineering , materials science , biology , artificial intelligence , biochemistry , epistemology , computer security , philosophy , operating system
This Personal Account describes the authors’ foray into DNA‐encoded libraries. The article addresses several key aspects of this hit generation technology, from the development of new synthetic methodology to the subsequent conception, design, and delivery of a DNA‐encoded library. In particular, we have been engaged in adapting photocatalytic reactions to the idiosyncratic requirements of DNA‐encoded chemistry. We have chosen one such methodology, namely a photocatalytic [2+2] cycloaddition reaction, to showcase how we employed property‐based computational analyses to guide the selection and validation of building blocks for the production of a library. Ultimately, these novel bond disconnections and design principles led to the assembly of a DNA‐encoded library that is composed of structurally diverse compounds within largely desirable property space and, therefore, well positioned to deliver novel chemical matter for drug discovery programs.