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One Among Millions: The Chemical Space of Nucleic Acid-Like Molecules

Cleaves, H. James and Butch, Christopher J. and Burger, Pieter B. and Goodwin, Jay T. and Meringer, Markus (2019) One Among Millions: The Chemical Space of Nucleic Acid-Like Molecules. Journal of Chemical Information and Modeling, 59 (10), pp. 4266-4277. ACS Publications. doi: 10.1021/acs.jcim.9b00632. ISSN 1549-9596.

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Official URL: https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00632


Biology encodes hereditary information in DNA and RNA, which are finely tuned to their biological functions and modes of biological production. The central role of nucleic acids in biological information flow makes them key targets of pharmaceutical research. Indeed, other nucleic acid-like polymers can play similar roles to natural nucleic acids both in vivo and in vitro; yet despite remarkable advances over the last few decades, much remains unknown regarding which structures are compatible with molecular information storage. Chemical space describes the structures and properties of molecules that could exist within a given molecular formula or other classification system. Using structure generation methods, we explore nucleic acid analogues within the formula ranges BC3-7H5-15O2-4 and BC3-6H5-15N1-2O0-4, where B is a recognition element (e.g., a nucleobase). Other restrictions included two obligatory points of attachment for inclusion into a linear polymer and substructures predicting chemical stability. These sets contain 86,007 (CHO) and 75,309 (CHNO) compositionally isomeric structures, representing 706,568 CHO and 454,422 CHNO stereoisomers, that diversely and densely occupy this space. These libraries point toward there being large spaces of unexplored chemistry relevant to pharmacology and biochemistry and efforts to understand the origins of life.

Item URL in elib:https://elib.dlr.de/131292/
Document Type:Article
Title:One Among Millions: The Chemical Space of Nucleic Acid-Like Molecules
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Cleaves, H. JamesEarth-Life Science Institute, Tokyo Institute of TechnologyUNSPECIFIED
Butch, Christopher J.Earth-Life Science Institute, Tokyo Institute of TechnologyUNSPECIFIED
Burger, Pieter B.Emory UniversityUNSPECIFIED
Goodwin, Jay T.Emory UniversityUNSPECIFIED
Meringer, MarkusMarkus.Meringer (at) dlr.dehttps://orcid.org/0000-0001-8526-2429
Date:9 September 2019
Journal or Publication Title:Journal of Chemical Information and Modeling
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1021/acs.jcim.9b00632
Page Range:pp. 4266-4277
Publisher:ACS Publications
Keywords:astrobiology, DNA, RNA, structure generation, origins of life
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Space Exploration
DLR - Research area:Raumfahrt
DLR - Program:R EW - Space Exploration
DLR - Research theme (Project):R - Explorationsstudien (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:26 Nov 2019 09:26
Last Modified:23 Jul 2022 13:45

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