BiasedComplementDiversity
This workflow was first published as supporting information to a paper in JCIM, linked below. The workflow is typically used for the design of screening sets and the triaging of hitlists. It balances the concepts of diversity and quality, where diversity is determined from 2D chemical fingerprints and quality relates to the objectives of the hit-finding campaign, including physical chemical properties of the compounds (e.g., solubility, permeability).
A distinguishing aspect of BCD is the option to bias the selections with available knowledge to improve hit quality, while still effectively sampling the accessible chemical space. BCD workflows have been successfully applied to many drug discovery projects.
Version 1 is the original workflow. A description of the workflow is in the workflow annotations and details are also in the paper.
Nodes
- Column Filter26 ×
- Row Filter23 ×
- Rule Engine19 ×
- Table Row to Variable14 ×
- Math Formula12 ×
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