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FragGrow: A Web Server for Structure-Based Drug Design by Fragment Growing within Constraints
Yueqing Zhang1,2, Zhihan Zhang1,2, Dongliang Ke1,2
1Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China.
Journal of Chemical Information and Modeling
|May 10, 2024
Summary
FragGrow is a new web server for structure-based drug discovery using fragment growing. It helps medicinal chemists design novel drug candidates by growing molecules with specific properties.
Area of Science:
- Medicinal Chemistry
- Computational Drug Design
- Structural Biology
Background:
- Fragment growing is a key strategy in drug discovery for developing novel ligands.
- Structure-based drug design requires efficient computational tools to explore chemical space.
Purpose of the Study:
- To present FragGrow, a novel web server for facilitating drug design through fragment growing.
- To provide a user-friendly platform for exploring ligand design strategies.
Main Methods:
- FragGrow utilizes an indexed 3D fragment database to identify suitable fragments.
- The server supports two modes: direct replacement and virtual synthesis for molecule growth.
- Users can apply diverse constraints, including protein-site interactions, fragment properties, and chemical features.
Main Results:
- FragGrow enables the generation of new compounds in 3D space based on user-defined criteria.
- The tool allows for targeted fragment selection to optimize ligand interactions and properties.
- The web server provides a flexible approach to structure-based ligand design.
Conclusions:
- FragGrow offers a valuable computational tool for medicinal chemists in drug discovery.
- The server enhances the fragment growing strategy by providing customizable search and growth functionalities.
- FragGrow is freely accessible, promoting its use in academic and industrial research.
