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CDD Vault Update: Averages and Normalization

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March 14, 2014

Readout definitions: more flexible averaging

You can now choose a different level of aggregation for each average readout, whereas previously the aggregation level was uniformly set for all readout definitions in the vault.

Average_calculation_form

The available aggregation levels are as follows:

  • Batch/Run is good for replicate data in a single experiment (run). Replicated data from the same batch of a molecule will be averaged together for each run of the protocol.
  • Molecule/Protocol works well for generating summary results for molecules tested in a protocol. Data from all batches of a molecule will be averaged together across all runs of a protocol.

The calculation of averages is now a separate step: you have to create the readout definitions you want to average first, then click “add calculated readout definition”.

Calculated_readout_definition

Once you’ve configured an average readout definition, you will see it listed right next to the corresponding non-averaged definition on the protocol page (below), in search results, and on the run page’s data tab. Note that you can not yet average normalized or dose-response readout definitions.

Complete_readout_definitions

Percent of negative control normalization for dose-response calculations

While positive controls are almost always a good idea, some assays are run without them. Until now, dose-response calculations required both a positive and a negative control if the raw data was to be automatically normalized within the CDD Vault. In this release you can normalize your dose-response data as percent of negative control. You will see the new option when you define a dose-response calculation in your protocol:

Crc_normalization

Molecule description has moved

The “description” field, which was previously part of the core molecule definition, is now just another user-defined field. If you had any data in the description field, it was automatically migrated.

Description_move

This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registrationstructure activity relationshipchemical inventory, and electronic lab notebook capabilities.

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Know that CDD Support is here to help you reference CDD Vault in your talks, posters, or other presentations. Contact us if you want assistance with:

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