The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]

The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]

We describe the ‘Structure-Activity Relationship (SAR) Matrix’ (SARM) methodology that is based upon a special two-step application of the matched molecular pair (MMP) formalism. The SARM method has originally been designed for the extraction, organization, and visualization of compound series and a...

Full description

Bibliographic Details
Main Authors: Disha Gupta-Ostermann, Jürgen Bajorath
Format: Article
Language:English
Published: F1000 Research Ltd 2014-06-01
Series:F1000Research
Subjects:
Drug Discovery & Design
Molecular Pharmacology
Pharmacogenomics
Online Access:http://f1000research.com/articles/3-113/v2
id doaj-cebc11df210a4496b64e0354f88a8380
record_format Article
spelling doaj-cebc11df210a4496b64e0354f88a83802020-11-25T02:59:28ZengF1000 Research LtdF1000Research2046-14022014-06-01310.12688/f1000research.4185.24876The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]Disha Gupta-Ostermann0Jürgen Bajorath1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, GermanyDepartment of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, GermanyWe describe the ‘Structure-Activity Relationship (SAR) Matrix’ (SARM) methodology that is based upon a special two-step application of the matched molecular pair (MMP) formalism. The SARM method has originally been designed for the extraction, organization, and visualization of compound series and associated SAR information from compound data sets. It has been further developed and adapted for other applications including compound design, activity prediction, library extension, and the navigation of multi-target activity spaces. The SARM approach and its extensions are presented here in context to introduce different types of applications and provide an example for the evolution of a computational methodology in pharmaceutical research.http://f1000research.com/articles/3-113/v2Drug Discovery & DesignMolecular PharmacologyPharmacogenomics
collection DOAJ
language English
format Article
sources DOAJ
author Disha Gupta-Ostermann
Jürgen Bajorath
spellingShingle Disha Gupta-Ostermann
Jürgen Bajorath
The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
F1000Research
Drug Discovery & Design
Molecular Pharmacology
Pharmacogenomics
author_facet Disha Gupta-Ostermann
Jürgen Bajorath
author_sort Disha Gupta-Ostermann
title The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
title_short The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
title_full The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
title_fullStr The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
title_full_unstemmed The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
title_sort ‘sar matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
publisher F1000 Research Ltd
series F1000Research
issn 2046-1402
publishDate 2014-06-01
description We describe the ‘Structure-Activity Relationship (SAR) Matrix’ (SARM) methodology that is based upon a special two-step application of the matched molecular pair (MMP) formalism. The SARM method has originally been designed for the extraction, organization, and visualization of compound series and associated SAR information from compound data sets. It has been further developed and adapted for other applications including compound design, activity prediction, library extension, and the navigation of multi-target activity spaces. The SARM approach and its extensions are presented here in context to introduce different types of applications and provide an example for the evolution of a computational methodology in pharmaceutical research.
topic Drug Discovery & Design
Molecular Pharmacology
Pharmacogenomics
url http://f1000research.com/articles/3-113/v2
work_keys_str_mv AT dishaguptaostermann thesarmatrixmethodanditsextensionsforapplicationsinmedicinalchemistryandchemogenomicsv2refstatusindexedhttpf1000res3rg
AT jurgenbajorath thesarmatrixmethodanditsextensionsforapplicationsinmedicinalchemistryandchemogenomicsv2refstatusindexedhttpf1000res3rg
AT dishaguptaostermann sarmatrixmethodanditsextensionsforapplicationsinmedicinalchemistryandchemogenomicsv2refstatusindexedhttpf1000res3rg
AT jurgenbajorath sarmatrixmethodanditsextensionsforapplicationsinmedicinalchemistryandchemogenomicsv2refstatusindexedhttpf1000res3rg
_version_ 1724702236160819200

Similar Items