Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool
Sriram Tyagarajan, Christopher T Lowden1, Zhengwei Peng
1‡Workflow Informatics Corp., 7014 Englehardt Drive, Raleigh, North Carolina 27617, United States.
Journal of Chemical Information and Modeling
|May 29, 2015
Summary
A new cheminformatics tool, Heterocyclic Regioisomer Enumeration and MDDR Search (HREMS), aids drug discovery by systematically generating diverse compound structures and providing clinical testing data. This helps chemists make informed decisions during lead optimization.
Area of Science:
- Medicinal Chemistry
- Cheminformatics
- Drug Discovery
Background:
- Drug design requires exploring diverse chemical structures.
- Medicinal chemists often face biases in synthetic planning.
- Access to historical clinical data aids in selecting promising drug candidates.
Purpose of the Study:
- To develop a cheminformatics tool for systematic enumeration of heterocyclic regioisomers.
- To integrate clinical testing statistics for enumerated structures.
- To aid medicinal chemists in designing diverse compounds and making informed decisions.
Main Methods:
- Development of the Heterocyclic Regioisomer Enumeration and MDDR Search (HREMS) tool.
- Automated enumeration of heterocyclic regioisomers for target structures.
- Automated search of a commercial database for clinical testing statistics of regioisomer substructures.
Main Results:
- The HREMS tool enables systematic generation of structural diversity.
- Provides data on clinical testing for enumerated regioisomers.
- Facilitates informed choices in compound design and lead optimization.
Conclusions:
- The HREMS tool enhances compound design by increasing structural diversity.
- It supports evidence-based decision-making by providing clinical data insights.
- This tool can be integrated into broader cheminformatics workflows for compound triaging and enumeration.
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