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50 Years of Chemical Space Exploration Through Computation

Meringer, Markus (2016) 50 Years of Chemical Space Exploration Through Computation. GRC Origins of Life, 17.-22. Jan. 2016, Galveston, TX, US.

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Official URL: https://www.grc.org/programs.aspx?id=14007

Abstract

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 1990's implementations became available as software packages for customary computers. Recently these methods have been rediscovered for application in astrobiology and origins of life research, particularly for generating and analyzing virtual chemical compound libraries of amino acids and nucleotide analogs.

Item URL in elib:https://elib.dlr.de/102783/
Document Type:Conference or Workshop Item (Speech)
Title:50 Years of Chemical Space Exploration Through Computation
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Meringer, MarkusMarkus.Meringer (at) dlr.deUNSPECIFIED
Date:2016
Refereed publication:No
Open Access:Yes
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Status:Published
Keywords:chemical space, structure generation algorithms, virtual libraries, amino acids, nucleotide analogs, origins of life, astrobiology
Event Title:GRC Origins of Life
Event Location:Galveston, TX, US
Event Type:international Conference
Event Dates:17.-22. Jan. 2016
Organizer:Gordon Research Conferences
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Earth Observation
DLR - Research area:Raumfahrt
DLR - Program:R EO - Erdbeobachtung
DLR - Research theme (Project):R - Vorhaben Atmosphären- und Klimaforschung
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:03 Feb 2016 13:27
Last Modified:31 Jul 2019 20:00

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