Bradley Drexel MiniSymp 2010

Open Notebook Science for Malaria Drug Discovery and Solubility Modeling Jean-Claude Bradley September 30, 2010 Drexel Chemistry Mini Symposium Associate Professor of Chemistry Drexel University

Industry is Sharing More

Opportunities for Competitive Collaboration

Some Initiatives Promoting More Openness in Drug Discovery

Motivation: Faster Science, Better Science

TRUST PROOF

UsefulChem Project: Open Primary Research in Drug Design using Web2.0 tools Docking Synthesis Testing Rajarshi Guha Indiana U JC Bradley Drexel U Phil Rosenthal UCSF (malaria) Dan Zaharevitz NCI (tumors) Tsu-Soo Tan Nanyang Inst.

Malaria Target: falcipain-2 involved in hemoglobin metabolism Dana.org

The Ugi Reaction

Outcome of Guha-Bradley-Rosenthal collaboration

References to papers, blog posts, lab notebook pages, raw data

The Ugi reaction: can we predict precipitation? Can we predict solubility in organic solvents?

Crowdsourcing Solubility Data

ONS Challenge Judges

ONS Submeta Award Winners

Solubilities collected in a Google Spreadsheet

Rajarshi Guha’s Live Web Query using Google Viz API

Data provenance: From Wikipedia to…

… the lab notebook and raw data

Interactive NMR spectra using JSpecView and JCAMP-DX

(Andy Lang, Tony Williams) Open Data JCAMP spectra for education (Andy Lang, Tony Williams, Robert Lancashire)

Raw Data As Images Splatter? Some liquid

YouTube for demonstrating experimental set-up

The importance of raw data availability Missed in a prior publication on solubility for this compound

The Intersection of Open Notebooks (Bradley/Todd) and IP implications Open Notebook could have blocked patent if done earlier

Convenient web services for solubility measurement and prediction (Andrew Lang)

Other Web Services… (Andrew Lang) General Transparent Solubility Prediction

Semi-Automated Measurement of solubility via web service analysis of JCAMP-DX files (Andy Lang)

Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)

Solubility Prediction (Andy Lang uses Abraham Model)

Reaction Attempts Book

Reaction Attempts Book: Reactants listed Alphabetically

For all Formats of ONS Projects

Bradley Drexel MiniSymp 2010

by Jean-Claude Bradley on Sep 30, 2010

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