Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Guenter Grethe"'
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-9 (2018)
Abstract The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The first official release (RInChI-V1.
Externí odkaz:
https://doaj.org/article/f6c1222a4d2f4bb4b4b244701680ef07
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-9 (2018)
ResearcherID
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-9 (2018)
ResearcherID
The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descriptor for reactions, RInChI. By carefully se
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::920004260577b08c0a33f4efc1c34664
Publikováno v:
Journal of Chemical Information and Modeling. 53:2884-2895
Reaction classification has important applications, and many approaches to classification have been applied. Our own algorithm tests all maximum common substructures (MCS) between all reactant and product molecules in order to find an atom mapping co
Autor:
Leah McEwen, Robert E. Buntrock, Peter F. Rusch, Engelbert Zass, Edlyn S. Simmons, Guenter Grethe, Bonnie Lawlor, Alexander J. Lawson, Jürgen Swienty-Busch, Thibault Géoui, David Evans, Roger J. Schenck, Kevin R. Zapiecki, Marie Scandone, Judith N. Currano, Martin A. Walker, Colin Batchelor, Alex M. Clark, Steven M. Bachrach, Carmen I. Nitsche
Autor:
Guenter Grethe
Publikováno v:
ACS Symposium Series ISBN: 9780841229457
ACS Symposium Series
ACS Symposium Series
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04e83cc2a279cf0a9afbab9f31479fac
https://doi.org/10.1021/bk-2014-1164.ch006
https://doi.org/10.1021/bk-2014-1164.ch006
Autor:
Guenter Grethe
Publikováno v:
Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f951f976d92e41a96ccd14752b11d014
https://doi.org/10.1002/9783527618279.ch43b
https://doi.org/10.1002/9783527618279.ch43b
Autor:
Guenter Grethe, Milan R. Uskokovic
Publikováno v:
Chemistry of Heterocyclic Compounds: Indoles, Part Four, The Monoterpenoid Indole Alkaloids, Volume 25
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54fe3665a66541b9e29edd58615e8d94
https://doi.org/10.1002/9780470186954.ch12
https://doi.org/10.1002/9780470186954.ch12
Autor:
Guenter Grethe, Thomas E. Moock
Publikováno v:
Journal of Chemical Information and Computer Sciences. 30:511-520
Publikováno v:
Journal of Cheminformatics
An open-access software for creating a unique, text-based identifier for reactions (RInChI) was developed by the Goodman group at the University of Cambridge, based on the IUPAC International Chemical Identifier (InChI) standard. RInChIs describe the
Autor:
Guenter Grethe, W. Douglas Hounshell
Publikováno v:
Chemical Structures 2 ISBN: 9783642780295
Similarity searching in the reaction and molecule domain is applied to the design and development of a hypothetical bioactive compound. Potential synthetic pathways are generated utilising reaction and molecule similarity features in REACCS. Lead opt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b134f8674ae3c428f433e08c0c309fc
https://doi.org/10.1007/978-3-642-78027-1_35
https://doi.org/10.1007/978-3-642-78027-1_35