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In silico identification of bioisosteric functional groups.
1Novartis Institutes for BioMedical Research, Basel, Switzerland. peter.ertl@novartis.com
Current Opinion in Drug Discovery & Development
|June 9, 2007
Summary
Medicinal chemists can identify bioisosteric replacements more efficiently using computational methods. This review covers techniques for finding functional groups with similar properties to improve drug design.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Drug Design
Background:
- Bioisosteric replacement is crucial for designing improved drug analogs.
- Traditional methods rely on extensive chemical knowledge and trial-and-error.
- Identifying optimal bioisosteric replacements requires balancing multiple physicochemical properties.
Purpose of the Study:
- To review methods for identifying bioisosteric analogs.
- To provide tools and techniques for medicinal chemists.
- To streamline the drug design process.
Main Methods:
- Classical techniques using experimental group properties.
- Analysis of large molecular databases to find bioisosteric pairs.
- Property similarity searches using various functional group descriptors.
Main Results:
- Several methods are presented to aid in bioisosteric analog identification.
- Tools for navigating functional group property space are discussed.
- Database analysis and similarity searching offer efficient alternatives to trial-and-error.
Conclusions:
- Computational and database-driven approaches enhance bioisosteric replacement strategies.
- These methods reduce the reliance on extensive empirical screening.
- Improved identification of bioisosteric analogs accelerates drug discovery.
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