Experimental Validation

Delivering High-Quality Molecules Through Our Platform

Chemistry And Experimental Assays

Acellera works with established CROs to provide experimentally validated molecules. Through CRO partnerships we have access to biochemical and cell-based assays across target classes (GPCR >2750 assays, Kinase/Enzyme >1000 assays, Ion Channel >400 assays). By conducting experiments, we can compare the results of computational predictions with real-world observations. This helps us to determine the accuracy and reliability of the predictions and provides feedback to continuously improve our tools. At the same time, experimental validation filters and selects our molecules to deliver high-quality drug candidates in our drug discovery campaigns.

Use Cases:

  • Hit discovery: Validation of virtual screening pipeline and detection of new binding pockets
  • Hit to lead: Validation of accurate docking and generation of new scaffolds and decorations
  • Lead optimization: Validation of our ADME predictors and lead series optimization


  • Virtual screening campaigns, e.g. KDeepTrainer/KDeep led to 13 hits (IC50 = 10µM) among 468 purchased compounds in a pain-related target.
  • D3R Grand Challenge blind challenges, edition 4. Our approach for binding affinity prediction ranked 1st in two series, and our pose prediction method ranked Top 10.

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