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DockStream is a docking wrapper providing access to a collection of ligand embedders and docking backends. Docking execution and post hoc analysis can be automated via the benchmarking and analysis workflow. The flexilibity to specifiy a large variety of docking configurations allows tailored protocols for diverse end applications. DockStream can also parallelize docking across CPU cores, increasing throughput. DockStream is integrated with the de novo design platform, REINVENT, allowing one to incorporate docking into the generative process, thus providing the agent with 3D structural information.
Features
- DockStream provides a flexible implementation of molecular docking as a scoring function component in REINVENT
- Enable use of OpenEye software
- Documentation available
- Examples available
- A Docking Wrapper to Enhance De Novo Molecular Design
- DockStream is integrated with the de novo design platform, REINVENT
Project Samples
License
Apache License V2.0Follow DockStream
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