Jean-Claude Bradley presents at the Opal Events 3rd Annual Drug Discovery Partnership: Filling the Pipeline on Pre-competitive Collaboration: Sharing Data to Increase Predictability
1. 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
26. What is the melting point of 4-benzyltoluene? American Petroleum Institute5 C PHYSPROP-30 C PHYSPROP 125 C peer reviewed journal (2008)97.5 C government database-30 C government database4.58 C
27. The quest to resolve the melting point of 4-benzyltoluene: liquid at room temp and can be frozen <-30C (Evan Curtin)
28. Open Lab Notebook page measuring the melting point of 4-benzyltoluene
33. There are NO FACTS, only measurements embedded within assumptions Open Notebook Science maintains the integrity of data provenance by making assumptions explicit
35. Common errors in datasets multiple melting points for the same compound in the same database stereochemistry issues sign inversion conversion errors (Kelvin/Celcius Fahrenheit/Celcius) bad SMILES (non-rendering) salts associated with SMILES for free base using boiling point for melting point
36. Open Random Forest modeling of Open Melting Point data using CDK descriptors (Andrew Lang) R2 = 0.78, TPSA and nHdon most important
54. Comparison of model with triple validated measurements Straight chain carboxylic acids from 1 to 10 carbons Straight chain alcohols from 1 to 10 carbons
55. Cyclic primary amines from 3 to 6 carbons (cyclobutylamine flagged for validation – only single source available)
60. Open Primary Research in Drug Design using Web2.0 tools (malaria)(blogs, wikis, Second Life, mailing lists) Rajarshi Guha Indiana U Tsu-Soo Tan Nanyang Inst. Docking JC Bradley Drexel U Synthesis Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Testing