ChemBounce
Fragment-based molecular generation and optimization tool.
Overview
ChemBounce is a fragment-based molecular generation tool that evolves small molecules by iteratively replacing substructures with bioisosteric fragments to optimize physicochemical properties while maintaining structural similarity.
Run ChemBounce on Neurosnap
The ChemBounce online webserver allows anybody with a Neurosnap account to run and access ChemBounce, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Iteratively evolves molecules by replacing substructures with bioisosteric fragments.
- Optimizes for drug-likeness (QED), synthetic accessibility (SA), and other physicochemical properties.
- Maintains structural similarity to the target molecule using Tanimoto similarity.
- Supports core substructure preservation and fragment-based constraints.
- Allows filtering by molecular weight, LogP, H-bond donors/acceptors, and more.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
| Statistic | Value |
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| Credit Usage Rate | loading... |
| Estimated Total Cost | loading... |
| Runtime Mean | loading... |
| Runtime Median | loading... |
| Runtime Standard Deviation | loading... |
| Runtime 90th Percentile | loading... |
| Runtime Longest | loading... |
API Request
Access ChemBounce using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using ChemBounce in publications or research outputs.
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Woo Dae Jang, Changdai Gu, Yumi Noh, Kwang-Seok Oh, Jae Yong Ryu, ChemBounce: a computational framework for scaffold hopping in drug discovery, Bioinformatics, Volume 41, Issue 9, September 2025, btaf501, https://doi.org/10.1093/bioinformatics/btaf501 |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |