Small Molecule Discovery Data Packages Powered by TIBCO ... · Small Molecule Discovery Data Packages Powered by TIBCO Spotfire® Jennifer A. Van Camp, Ph.D. May 9, 2013 Revolutionaries

Small Molecule Discovery Data Packages Powered by TIBCO Spotfire® Jennifer A. Van Camp, Ph.D.

May 9, 2013

Revolutionaries for Global Health Summit

Small Molecule Discovery Data Packages Powered by TIBCO Spotfire® | 05.09.13 | Company Confidential © 2013 2

The Drug Discovery Data Dilemma

VOLUME High-Throughput Screening Assay Miniaturization In Vivo Cassette Screening

ACCESSIBILITY Multiple Databases Sharepoint Shared Drives Local Desktops Multiple Formats Web Services

COMPLEXITY Disparate Aggregation Mathematical Manipulation


The State of AbbVie (c. 2010)

Decreased Efficiency Disabled Collaboration

Extensive time spent collating data Individualistic approach to data

Duplication of efforts amongst team Local warehousing

Incorrect Data Interpretation Increased Cost

Best practices not implemented Running non-translatable assays

Errors in complex math manipulations Not interrogating molecules in silico

Seurat & ISIS Web Applications

Microsoft Office Files

What are the opportunity costs of the status quo?


English Proverb

Necessity is the mother of invention

We needed to invent the project cockpit:

• All data is timely • All data is presented in the manner needed • Everyone sees the same information • Transitions are seamless


Data Retrieval Model: Project-Specific & Daily

In Vivo

Tox

PK

In Vitro

Aggregation Data Harmonization

Mathematical Operations Pivot/Unpivot

Shared Drives

Corporate

Vendor

One Excel file per project

Query driven off three parameters: 1. Project’s primary assay code 2. Compound designation 3. Freestyle information in spreadsheet


Data Visualization in Spotfire

Advantages of Spotfire

• Server Library Structure

• Logical ‘tabbing’ structure

• Manages multiple data tables /formats

• Extensible

• Portable

• Enables global collaboration

• Templates allow standardization


Primary Screening Data: Harmonization and Flexibility

Real-time correlation of data between research sites

or formats

Incorporate metadata via the project spreadsheet

A B C D E F Competitor

Nomenclature harmonization

Access raw data


Protein Biochemistry: Web Services

The selection in Spotfire passes

as input to a web application

3D visualization software launches upon selection of input molecule


Drug Metabolism: Mathematical Operations

IF CYP2C9_Remaining > 90 THEN CYP2C9_CLint := 0; ELSE CYP2C9_CLint := abs(log(CYP2C9_Remaining/100)/60)*73*0.78; END IF;

time abundance

specific activity

6 isoforms with 3 variables each!

• Universal calculations • Simple visualization of complicated concepts


In Vivo Cardiovascular Safety: Best Practices

• Enable scientific decision-making using regulatory guidelines

• Quickly assess multiple compounds against multiple endpoints

• Launch summary reports (word documents) directly from Spotfire

• Merging of data (Oracle and Excel) = maximum flexibility


In Vivo Pharmacology: Biomarker Strategy

Quick link to PowerPoint slides

PET imaging linked to in vivo endpoints


Data should get us closer to what we need to understand about physiology. Within the Discovery Data Packages, Spotfire visualizations are used to efficiently determine if an assay is predictive and how it should be utilized.

Data Analytics: In Vitro / In Vivo Correlations

Cardiovascular PK/PD

[Drug]total / Assay #1 IC50


Virtual Compound Design

Evaluation of molecules before committing to wet chemistry – Seamless incorporation of in silico models

– Reduce iteration cycles and decrease cost


Decreased Cycle Times

• Less time looking for and compiling data and more time using data

• Rapid and efficient compound progression decisions

Increased Probability of Success

• Best practices are incorporated for each core function

• Unprecedented ability to identify trends across multiple parameters

• Significant collaboration across all departments

Business Impact


Acknowledgements

Phil Hajduk of AbbVie

Cheminformatics

Scientific Informatics & Automation

Drug Metabolism and Pharmacokinetics

Translational Imaging

Integrative Pharmacology

The Community of Discovery Data Package Users


Disclosures

Jennifer A. Van Camp, PhD is an AbbVie Employee.

This study was sponsored by AbbVie.

AbbVie contributed to the study design, research, and interpretation of data, writing, reviewing, and approving the presentation.

Documents

Small Molecule Discovery Data Packages Powered by TIBCO ... · Small Molecule Discovery Data Packages Powered by TIBCO Spotfire® Jennifer A. Van Camp, Ph.D. May 9, 2013 Revolutionaries