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ChemBounce: a computational framework for scaffold hopping in drug discovery
Woo Dae Jang1,2, Changdai Gu3,4,5, Yumi Noh1,2
1Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea.
Bioinformatics (Oxford, England)
|September 19, 2025
Summary
ChemBounce is a new computational tool that helps medicinal chemists discover novel drug candidates by generating diverse molecular scaffolds. This strategy aids in exploring new chemical spaces for drug discovery and development.
Area of Science:
- Medicinal Chemistry
- Computational Drug Discovery
Background:
- Scaffold hopping is essential for creating novel, patentable drug candidates.
- Exploring unexplored chemical space is key for hit expansion and lead optimization.
Purpose of the Study:
- To introduce ChemBounce, a computational framework for scaffold hopping.
- To generate structurally diverse scaffolds with high synthetic accessibility.
Main Methods:
- ChemBounce utilizes a library of over 3 million fragments from the ChEMBL database.
- Input molecules in SMILES format are processed to identify and replace core scaffolds.
- Generated compounds are evaluated for Tanimoto and electron shape similarity to retain pharmacophores.
Main Results:
- ChemBounce facilitates the generation of novel molecular scaffolds.
- The framework ensures synthetic accessibility and retains key pharmacophoric features.
Conclusions:
- ChemBounce enables systematic exploration of chemical space for drug discovery.
- It serves as a valuable tool for hit expansion and lead optimization.
