GenMol
Generative AI for small molecule design and optimization.
Overview
A powerful generative model for designing small molecules using various strategies including de novo generation, fragment linking, and scaffold decoration.
Run GenMol on Neurosnap
The GenMol online webserver allows anybody with a Neurosnap account to run and access GenMol, 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
- De Novo generation of molecules.
- Fragment linking to connect molecular substructures.
- Scaffold decoration and completion.
- Oracle-driven optimization using QED, SA, and LogP scores.
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.
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API Request
Access GenMol 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 GenMol in publications or research outputs.
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Kreis, K., Vahdat, A., Nie, W., Liu, M., Lee, S., Peng, Y., Reidenbach, D., Veccham, S. P., & Paliwal, S. (2025). GenMol: A Drug Discovery Generalist with Discrete Diffusion. arXiv. https://doi.org/10.48550/arXiv.2501.06158 |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |