Use PocketXMol | Small Molecule Design
Official Neurosnap webserver for accessing PocketXMol | Small Molecule Design online.
Overview
PocketXMol Small Molecule Design is the structure-based drug-design PocketXMol workflow for generating or expanding small molecules inside a receptor pocket. It supports both de novo pocket-conditioned generation and fragment-based design workflows such as fragment growing and fragment linking.
Neurosnap Overview
The PocketXMol | Small Molecule Design online webserver allows anybody with a Neurosnap account to run and access PocketXMol | Small Molecule Design, 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
- Supports de novo structure-based small-molecule generation from a receptor pocket.
- Supports fragment growing from a user-specified seed molecule.
- Supports fragment linking from multiple user-specified fragment groups.
- Uses pocket-conditioned 3D generation rather than only sequence- or string-based chemistry priors.
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 PocketXMol | Small Molecule Design 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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Inputs & Configuration
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