Canonical Models for Large Molecules
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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.

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 Canonical Models for Large Molecules Presentation Transcript

  • Dragon’s Den – David Klatte
  • CTAB Files – A De Facto Standard
  • 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
  • There Is A Better Way HELM: A Hierarchical Editing Language for Macromolecules  Intuitive, Hierarchical, Extensible, Computer Readable, Canonicalizable (and there are tools!)
  • 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.
  • 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.