A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule
Joint Authors
Salim, Naomie
Hentabli, Hamza
Saeed, Faisal
Abdo, Ammar
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-21
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
Molecular similarity is a pervasive concept in drug design.
The basic idea underlying molecular similarity is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties.
In this paper, a new graph-based molecular descriptor (GBMD) is introduced.
The GBMD is a new method of obtaining a rough description of 2D molecular structure in textual form based on the canonical representations of the molecule outline shape and it allows rigorous structure specification using small and natural grammars.
Simulated virtual screening experiments with the MDDR database show clearly the superiority of the graph-based descriptor compared to many standard descriptors (ALOGP, MACCS, EPFP4, CDKFP, PCFP, and SMILE) using the Tanimoto coefficient (TAN) and the basic local alignment search tool (BLAST) when searches were carried.
American Psychological Association (APA)
Hentabli, Hamza& Saeed, Faisal& Abdo, Ammar& Salim, Naomie. 2014. A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule. The Scientific World Journal،Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1049084
Modern Language Association (MLA)
Hentabli, Hamza…[et al.]. A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule. The Scientific World Journal No. 2014 (2014), pp.1-10.
https://search.emarefa.net/detail/BIM-1049084
American Medical Association (AMA)
Hentabli, Hamza& Saeed, Faisal& Abdo, Ammar& Salim, Naomie. A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule. The Scientific World Journal. 2014. Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1049084
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1049084