Collaborative Science

Accelerating time to market and driving innovation with collaboration, knowledge based under-standing and prediction.

BIOVIA Pipeline Pilot Chemistry

The Chemistry Collection offers a comprehensive suite of capabilities for the manipulation and management of chemical information and now also includes BIOVIA Direct and components and protocols to manage databases.

Comprehensive name-to-structure and structure-to-name capabilities have been added. These capabilities use OpenEye’s LexiChem technology and include the ability to read and write a number of languages – not just American English. In addition, names can be generated using a number of IUPAC, CAS and Autonom styles and may be formatted using rich text features such as Greek character, superscripts and italic fonts.

The chemistry data model has been significantly enhanced and is now harmonized with the BIOVIA Direct data model. As a consequence the range of entities that can be depicted has been increased and depictions are now presentation quality. Depiction styles are based on BIOVIA Draw, and it is now possible to set an enterprise display style.

With the BIOVIA Pipeline Pilot Chemistry, you can:

  • Read and write a wide variety of industry-standard chemical data formats
  • Manage structures and reactions in BIOVIA Direct databases
  • Calculate a wide variety of molecular properties and fingerprints
  • Normalize and manipulate molecular structures
  • Perform reaction transformations and enumerate libraries
  • Enumerate analogs and bioisosters for series design
  • Create new chemical components using toolkits in Perl and Java
  • Explore analysis tools using pre-built protocols including: Matched Molecular Pairs, Hierarchical Scaffold Classification, Quantitative Estimate of Drug-Likeness, Synthetic Accessibility

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 BIOVIA Pipeline Pilot Modeling
  • Structure activity modeling
  • Compound clustering
  • Maximal common substructure searching

READ THE DATASHEET

 

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