Chemical Library Analysis
Explore chemical families, scaffold diversity, and similarity connections in a molecule library.
Overview
Characterize a small-molecule library through its compounds, scaffold hierarchy, fragments, and molecular similarity connections. Explore chemical families, scaffold diversity, repeated structures, isolated compounds, and links between families, with interactive tables and charts, downloadable analysis tables, and a chemical graph.
Run Chemical Library Analysis on Neurosnap
The Chemical Library Analysis online webserver allows anybody with a Neurosnap account to run and access Chemical Library Analysis, 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
- Analyze up to 100,000 molecules from mixed SMILES, SDF, and CCD inputs without requiring 3D coordinates.
- Measure scaffold and fragment diversity and identify repeated canonical structures.
- Group compounds into chemical islands using molecular similarity and inspect connections between islands.
- Explore compound assignments, scaffold support, fragments, and similarity neighbors in interactive tables.
- Explore scaffold support and chemical islands in interactive charts; download CSV tables and the chemical graph in JSON or GraphML format.
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 Chemical Library Analysis 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 Chemical Library Analysis in publications or research outputs.
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Amani, Keaun, and Danial Gharaie Amirabadi. 2024. Neurosnap SDK Package. Software. https://github.com/NeurosnapInc/neurosnap. |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |