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Compound Acquisition using Pipeline Pilot

You probably face many challenges in deciding on compound to acquire for screening from external collections, whether you use curated collection such as MDL's ACD database, or rely on chemical vendors providing you with their own databases of compounds available for purchase.

  • Vendor databases use different chemical formats and representations, and provide different data fields.
  • Updated vendor information is arriving all the time, so this is an ongoing procedure that can quickly become time consuming.
  • There are potentially millions of compounds available that must be compared to the corporate collection.
  • You have standards for the types of moieties and properties that the molecules must have to be useful.

Pipeline Pilot allows you to create a reusable workflow for compound collection analysis and acquisition. It allows you to capture your best practice and business rules and to automate some or all of the procedure. We recognize that your compound acquisition procedure is unique and that you may wish to evolve it over time. Pipeline Pilot provides you the flexibility to implement the procedure specific to your needs and include:

  • Easy access to chemical databases for your corporate collection and to files for vendor collections.
  • Extensive chemically intelligent structure manipulation components to allow to define a normalization procedure to apply vendor compounds prior to comparison to the database. This may deal with tautomers, charges and protonation states, salts, chirality issues and incorrectly specified structures.
  • Rapid duplicate checking without the need to spend time building and indexing a database of vendor compounds.
  • Filtering of compounds with undesirable substructures, physicochemical properties or logistical properties.
  • Ability to define manual steps (e.g. chemist review) if required.

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