cloud

MCT8 Docking for MIE Discovery

A Jupyter notebook (and Flask web application) for predicting binding affinity of compounds to the MCT8 (SLC16A2) thyroid-hormone transporter using neural-network–enhanced molecular docking (Gnina), to flag candidate Molecular Initiating Events in the developmental thyroid-toxicity case study.

Main Webpage: https://mct8-docking.vhp4safety.nl/

Tool Webpage: https://mct8-docking.vhp4safety.nl/#docking

Contact

Contact Person(s): David Poole (d.a.poole@vu.nl)

Provider Institute: David Poole

Documentation

VHP4Safety Documentation

• Service Introduction: MCT8 Docking documentation

• Workflow: To be added

• Demo: To be added

VHP4Safety Service Metadata

• Stage: https://vhp4safety.github.io/glossary#VHP0000156

• Sub-Stage:

• Development Cloud: https://mct8-docking.vhp4safety.nl/#docking

• Login Required: No

• TRL:

• Type: internal

• API Type: REST

• Categories: To be added

• Targeted Users: To be added

• Relevant VHP4Safety Use Case: To be added

Technical Tool Specifications

• Citation:

• Version: Not available

• License: MIT

• Source Code: https://github.com/VHP4Safety/MCT8-docking

• Docker: Not available

• Bio.tools: Not available

• FAIRsharing: Not available

• TeSS:

• RSD: Not available

• Wikipedia: Not available

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