Canonical Models for Large Molecules

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David Klatte (Pfizer) presented on this potential new working group during the "Dragons' Den" portion of the Pistoia Alliance Conference in Boston, MA, on April 24, 2012.

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Canonical Models for Large Molecules

  1. 1. Dragon’s Den – David Klatte
  2. 2. CTAB Files – A De Facto Standard
  3. 3. Imagine a World Without MOL Chemical tools couldn’t talk to each other. CROs would require custom formats (or pharma companies would have to design a format and require it of them) Acquiring a large compound file would be a nightmare
  4. 4. There Is A Better Way HELM: A Hierarchical Editing Language for Macromolecules  Intuitive, Hierarchical, Extensible, Computer Readable, Canonicalizable (and there are tools!)
  5. 5. Why a Pistoia Standard? More complex than CTAB/MOL/SD. Extensible means there is more than one way to do things. One way needs to be agreed upon. Pistoia is best positioned to publicize a standard. A de facto standard for macromolecules would not work.
  6. 6. ROI Pharma invests less time figuring out how to interact with CROs for macromolecules. Software companies have a representation they can use for interoperability. Tools already exist. Everything won’t need to be written from scratch. Most of the hard work has been done already. Let’s prove that Pistoia can create a standard.
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