Bradley Opal 2011

Pre-competitive Collaboration: Sharing Data to Increase Predictability
3rd Annual Drug Discovery Partnership: Filling the Pipeline
Jean-Claude Bradley
Associate Professor of Chemistry
Drexel University
October 17, 2011

Opportunities for Competitive Collaboration

Industry is Sharing More

Solubility and
Melting Points
are critical properties in the drug discovery process

Data quality is essential for both measurements and predictions based on measurements

Openness is proving to be a powerful tool for assessing the reliability of data

Solubility prediction for Taxol using
Abraham descriptors
Pred Exp

Predicted temperature dependent solubility of Taxol in water based on melting point (M)

The Trusted Source Model
Before online databases (early 90s) searching for properties like melting points using ONE “trusted source” was practical and acceptable as part of the chemistry culture.
CRC Handbook
Merck Index
Chemical Vendor Catalogs (e.g. Sigma-Aldrich)
Peer-Reviewed Journals
Single values don’t tend to be contradicted

Question Assumptions
Using technology, we can begin to replace the “trusted source” model with one based on transparency and provenance

The Chemical Information Validation Sheet
567 curated and referenced measurements from
Fall 2010 Chemical Information Retrieval course

Discovering outliers for melting points (stdev/average)

Investigating the m.p. inconsistencies of EGCG

Investigating the m.p. inconsistencies of cyclohexanone

Bradley Opal 2011

by Jean-Claude Bradley

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