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PIPELINE PILOT

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Chemistry Component Collection

The Chemistry Collection offers a comprehensive suite of capabilities for the manipulation of chemical information.

With the Chemistry Collection you can:

  • Read and write a wide variety of industry standard chemical data formats
  • Calculate a wide variety of molecular properties and fingerprints
  • Normalize and manipulate molecular structures
  • Perform reactions and enumerate libraries
  • Enumerate analogs and bioisosters for series design
  • Create new chemical components using toolkits in Perl and Java

With these components you can design protocols for a broad array of applications, including:

Compound Library Acquisition

  • Library cleanup and standardization
  • Multiple library comparisons
  • Substructure and similarity searching
  • Extensive property profiling and subset selection

Combinatorial Library Design

  • Scaffold and reaction driven enumeration combined with the Modeling Collection
  • Structure activity modeling
  • Compound clustering
  • Maximal common substructure searching

 

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