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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.

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Canonical Models for Large Molecules

  • 1. Dragon’s Den – David Klatte
  • 2. CTAB Files – A De Facto Standard
  • 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.
  • 5. There Is A Better Way  HELM: A Hierarchical Editing Language for Macromolecules  Intuitive, Hierarchical, Extensible, Computer Readable, Canonicalizable (and there are tools!)
  • 6. 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.
  • 7. 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.