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Generation of Molecular Graphs and Applications in Chemistry

Meringer, Markus (2011) Generation of Molecular Graphs and Applications in Chemistry. CCSWS2, 11-15 Apr 2011, Los Angeles, CA, US.

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Official URL: http://www.ipam.ucla.edu/programs/ccsws2/


Graph generation algorithms are an important means to construct virtual chemical compound spaces on the level of constitutions. In this talk some of the most essential principles of exhaustive and non-redundant structure enumeration will be 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. As typical applications structure generators provide candidate structures for virtual screening, (inverse) QSAR/QSPR and computer-aided structure elucidation.

Item URL in elib:https://elib.dlr.de/70289/
Document Type:Conference or Workshop Item (Lecture)
Title:Generation of Molecular Graphs and Applications in Chemistry
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Open Access:No
Gold Open Access:No
In ISI Web of Science:No
Keywords:graph generation algorithms, virtual chemical compound space, structure enumeration
Event Title:CCSWS2
Event Location:Los Angeles, CA, US
Event Type:Workshop
Event Dates:11-15 Apr 2011
HGF - Research field:Aeronautics, Space and Transport (old)
HGF - Program:Space (old)
HGF - Program Themes:W - no assignment
DLR - Research area:Space
DLR - Program:W - no assignment
DLR - Research theme (Project):W - no assignment (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:06 Jul 2011 08:40
Last Modified:06 Jul 2011 08:40

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