P450 SOM predictor

Combining site-of-metabolism and reactivity for (P450) site-of-metabolism prediction. Includes structure-based predictor (from OpenRiskNet partner VU) and third-party (University of Copenhagen) reactivity predictor (SMARTCyp).

For end-users
For developers
Application, Software, Processing tool, Trained model, Service
API Type:
Processing and analysis
Applicability domain:
Predictive toxicology, Computational modelling, Bioinformatics
Structure-activity relationship (SAR / QSAR)
Targeted industry:
Drugs, Chemicals
Targeted users:
Researchers, Software Developers, Students
Relevant OpenRiskNet case study:
MetaP - Metabolism Prediction

Provided by:
Vrije Universiteit Amsterdam
Apache 2.0
Login required:
Implementation status:
API documentation available (Swagger-OpenAPI v2), Containerised, Available as web service, Application programming interface available
Technology readiness level:
TRL 4 – technology validated in lab
Integration status:
Integrated application
Service integration operations completed:
Utilises the OpenRiskNet APIs to ensure that each service is accessible to our proposed interoperability layer.
Is annotated according to the semantic interoperability layer concept using defined ontologies.
Is containerised for easy deployment in virtual environments of OpenRiskNet instances.
Has documented scientific and technical background.
Is deployed into the OpenRiskNet reference environment.
Is listed in the OpenRiskNet discovery services.
Is listed in other central repositories like eInfraCentral, bio.tools and TeSS (ELIXIR).
Provides legal and ethical statements on how the service can be used.