Academia use cases:1. Implementation of Open PHACTS API into MOE

2. Implementation of Open PHACTS API into Google Spreadsheet

Richter Lars, Pharmacoinformatics Research Group, University of Vienna6th Open PHACTS Community Workshop

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Intro MOEMOE (Molecular Operating Environment)Fully integrated drug discovery software package– Structure-Based Design– Cheminformatics and QSAR– Pharmacophore Design– Molecular Modeling and Simulations, …

Widely used in UniVie research group– Central workbench for the group

SVL (Scientific Vector Language)– Programming language built into MOE– makes MOE customizable

• Add new tools• Adapt existing tools

Standard routinecollect pharmacological data from various sources– Publications– Public databases

Bring them in coherent formatMerge different sourcesImport data into MOE

OpenPHACTS-MOEImport data directly into MOE by target ID input

Get all pharmacological data for a protein target.

1. Implementation of Open PHACTS API into MOE (MOE App)– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet (Google App)– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Presentation of App’s functionality

Presentation of App’s functionality

Presentation of App’s functionality

Presentation of App’s functionality

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Presentation of underlying code

SVL snippet – function Panel [ ]

SVL snippet – function pharmByTarget [ ]

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Concluding remarks

User meets OpenPHACTS in his familiar environment (here MOE)

Code will be available from SVL exchange, once it has been cross-checked by CCG developers

Potential difficulty with error handling (discussion with CCG necessary)

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Intro Spreadsheet

Google Spreadsheet– Create and edit spreadsheet online while collaborating with others live– Free for individuals, but has fees for business– Import/ Export of Microsoft Excel files– Written in JavaScript– Code runs on cloud not on client

Google App Script– Based on JavaScript– Customize Google Spreadsheet

• Add new functionality• Adapt existing functionality

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Presentation of App’s functionality

Presentation of App’s functionality

Presentation of App’s functionality

Presentation of App’s functionality

Presentation of App’s functionality

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Presentation of underlying code

Panel.html

Presentation of underlying code

Presentation of underlying code

Fetch TSV from OpenPHACTS

Convert TSV into JS Array

Write JS Array to Google Spreadsheet

Presentation of underlying code

1. Implementation of Open PHACTS API into MOE– Intro MOE– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

2. Implementation of Open PHACTS API into Google Spreadsheet– Intro Google Spreadsheet– Presentation of App‘s functionality– Presentation of the underlying code– Concluding remarks

Structure of presentation

Code already freely available, link to spreadsheet is available

Current limitations– problem with larger queries maximum number of results is set to 100– poor error handling currently implemented

Concluding remarks