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Preparation of Contiguous Bisaziridines for Regioselective Ring-Opening Reactions
Published on: July 28, 2022
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Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings.
1Novartis Institutes for BioMedical Research, CH-4056 Basel, Switzerland.
Journal of Chemical Information and Modeling
|August 27, 2021
Summary
Bioactive molecules feature complex ring systems that influence shape and activity. Analysis of one billion molecules reveals unique distributions of these rings in chemical space, aiding drug discovery.
Area of Science:
- Medicinal Chemistry
- Cheminformatics
- Computational Chemistry
Background:
- Ring systems are fundamental structural motifs in a vast majority of bioactive molecules.
- These core structures dictate molecular shape, substituent positioning, and often contribute directly to biological activity.
Purpose of the Study:
- To analyze and compare ring systems from bioactive molecules against those found in common synthetic molecules.
- To understand the distribution patterns of bioactive rings within the broader chemical space.
Main Methods:
- Processing and analysis of ring systems extracted from a dataset of one billion molecules.
- Comparative analysis of ring structures from bioactive versus synthetic compound libraries.
- Development of a web tool for interactive navigation and analog identification.
Main Results:
- Bioactive rings are not uniformly distributed across chemical space, exhibiting distinct dense regions and sparse areas.
- Identification of clustered patterns where specific bioactive rings frequently appear.
- Differences were noted between ring systems of bioactive and common synthetic molecules.
Conclusions:
- The unique distribution of bioactive rings in chemical space provides insights into molecular design and drug discovery.
- The developed web tool facilitates the exploration of ring chemical space and the identification of bioisosteric analogs.
- Understanding these ring system characteristics is crucial for identifying novel therapeutic agents.
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