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Algorithms for Chemical Space Enumeration and Applications in Astrobiology

Meringer, Markus (2020) Algorithms for Chemical Space Enumeration and Applications in Astrobiology. Small Organic Molecules Workshop, 24. Mar. 2020, Oxford, UK.

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Official URL: https://www.stats.ox.ac.uk/events/small-organic-molecules-workshop/


From its very beginnings the development of algorithms for the enumeration of chemical space was closely related to NASA's early exobiology activities. The complete and non-redundant generation of all connectivity isomers corresponding to a given molecular formula was part of the DENDRAL program, established in the mid-1960s. In the 1970s mathematicians provided new techniques to increase efficiency of the first approaches, and starting with the 1990s implementations became available as software packages for customary computers. In this talk some of the most essential principles of exhaustive and non-redundant structure enumeration are reviewed: starting from simple labeled graphs we will see how to avoid isomorphic duplicates, introduce structural constraints and how to generate molecular graphs in an efficient way. Recently these methods have been rediscovered for application in astrobiology and origins of life research, particularly for generating and analyzing virtual chemical compound libraries surrounding the most important biomolecules. Results concerning the genetically encoded amino acid alphabet, nucleotide analogs and the core of intermediary metabolism are summarized.

Item URL in elib:https://elib.dlr.de/133900/
Document Type:Conference or Workshop Item (Speech)
Title:Algorithms for Chemical Space Enumeration and Applications in Astrobiology
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Meringer, MarkusMarkus.Meringer (at) dlr.dehttps://orcid.org/0000-0001-8526-2429
Date:24 March 2020
Refereed publication:No
Open Access:Yes
Gold Open Access:No
In ISI Web of Science:No
Keywords:chemical space, structure generation algorithms, virtual libraries, amino acids, nucleotide analogs, intermediary metabolism, origins of life, astrobiology
Event Title:Small Organic Molecules Workshop
Event Location:Oxford, UK
Event Type:Workshop
Event Dates:24. Mar. 2020
Organizer:Department of Statistics, University of Oxford
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:30 Jan 2020 12:20
Last Modified:31 Aug 2020 10:11

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