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

• Command line –info tag now available for module info
• Searchable list of all available parameters at Resources – Molecular Forecaster

Bug fixes and improvements

• CONVERT

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

• REACT2D

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

• QUEMIST

⇒ Speed-up of molecule optimization using new algorithm