2021 Q3 patch release
October 4, 2021

New functionalities

  • CYP inhibition and induction prediction within IMPACTS

⇒ Combines structure-based, ligand-based, and ML-based technologies

⇒ Classifies inhibitors of seven major CYPs and inducers of CYP3A4

  • Updates to SMART

⇒ CSV-format output of chemoinformatics data for building machine learning models

  • Updates to FITTED

⇒ CSV-format output of docking data for building machine learning models

  • Updates to SELECT

⇒ New customization of output when clustering molecules

Tutorials and support

Bug fixes and improvements


⇒ Improved optimization algorithm accelerates 2D-to-3D conversion


⇒ Bug fixes for cleaning stereochemistry. Rare mislabeling circumstances identified and remedied


⇒ Speed-up of molecule optimization using new algorithm