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SAR Matrix Method for Large-Scale Analysis of Compound Structure–Activity Relationships and Exploration of Multitarget Activity Spaces

  • Ye Hu
  • Jürgen BajorathEmail author
Protocol
Part of the Methods in Molecular Biology book series (MIMB, volume 1825)

Abstract

As the number of compounds and the volume of bioactivity data rapidly grow, advanced computational methods are required to study structure–activity relationships (SARs) on a large scale. Herein, the SAR matrix (SARM) methodology is described that was designed to systematically extract structural relationships between bioactive compounds from large databases, explore structure–activity relationships, and navigate multitarget activity spaces, which is one of the core tasks in chemogenomics. In addition, the SARM approach was designed to visualize structural and structure–activity relationships, which is often of critical importance for making this information available in an intuitive form for practical applications.

Key words

Bioactive compounds Structure–activity relationships (SARs) Multitarget activities Large-scale SAR analysis SAR visualization ChEMBL SAR matrix data structure 

Notes

Acknowledgment

We thank OpenEye Scientific Software, Inc. for a free academic license of the OpenEye Toolkits.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal ChemistryRheinische Friedrich-Wilhelms-UniversitätBonnGermany

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