[SERVICE] Docking and SOM prediction

[thepoole]

Please fill out the below form as complete as possible, but empty fields can be filled out later.

Docking and SOM prediction (a trifunctional microservice)

A repackaged version of the SOM/SmartCYP2.0/PLANTS microservice from OpenRiskNet (https://openrisknet.org/e-infrastructure/services/126/). This provides SOM prediction by docking or machine learning approaches for multiple cyp450 isoforms. In addition, the docking functionality can be called separately, producing protein-ligand complexes using PLANTS1.2.

• Does the service require a login? No
• Technology Readiness Level (TRL)? Integrated application
• API Type? REST
• Who are the targeted users? Researchers in metabolomics, biochemistry
• Relevant VHP4Safety Case Study?

Specification

Docking-based SOM prediction

• Provided by? Vrije University Amsterdam
• Citation?
• Version? 1.0.1 alpha
• License? Apache 2.0
• Source Code? Yes (https://github.com/MD-Studio/MDStudio)
• Docker? Yes
• ELIXIR Bio.tools?
• ELIXIR TeSS?

PLANTS Docking

• Provided by? Universität Konstanz
• Citation? J. Chem. Inf. Model. 2009, 49, 1, 84–96
• Version? 1.2 x64
• License?
• Source Code? No.
• Docker? Yes
• ELIXIR Bio.tools?
• ELIXIR TeSS?

SmartCYP2.0

• Provided by? University of Copenhagen
• Citation? ACS Med. Chem. Lett. 2010, 1, 3, 96–100
• Version? 2.0
• License? Apache 2.0
• Source Code? No.
• Docker? Yes
• ELIXIR Bio.tools?
• ELIXIR TeSS?

[ozancinar]

Deployed and a URL has been created on https://sombie.cloud.vhp4safety.nl/. Could you please check the information here and here, and let me know if they need to be updated?

[egonw]

The two pages look like a good start to me. After the deliverable we can slowly focus on completeness of the metadata (like tutorials listed, etc).