ChemBounce: a computational framework for scaffold hopping in drug discovery.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 40973478.
- Also identified by DOI 10.1093/bioinformatics/btaf501 and PMC identifier 12449259.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Scaffold hopping is a critical strategy in medicinal chemistry for generating novel and patentable drug candidates. Here, we present ChemBounce, a computational framework designed to facilitate scaffold hopping by generating structurally diverse scaffolds with high synthetic accessibility. Given a user-supplied molecule in SMILES format, ChemBounce identifies the core scaffolds and replaces them using a curated in-house library of over 3 million fragments derived from the ChEMBL database. The generated compounds are evaluated based on Tanimoto and electron shape similarities to ensure retention of pharmacophores and potential biological activity. By enabling systematic exploration of unexplored chemical space, ChemBounce represents a valuable tool for hit expansion and lead optimization in modern drug discovery. The source code for ChemBounce is available at https://github.com/jyryu3161/chembounce. In addition, a cloud-based implementation of ChemBounce is available as a Google Colaboratory notebook.
Medical subject headings
- Drug Discovery
- Software
- Computational Biology