About this webinar

Join us for a medicinal chemistry–focused webinar exploring how CAS BioFinder supports end-to-end compound optimization workflows. Orr Ravitz will demonstrate how chemists can move from initial bioactivity exploration to matched molecular pair analysis (MMPA), functional group transformations (FWA), and property analysis (PA) to build and refine structure–activity relationships. He'll also highlight how CAS Newton℠ can search and reason over chemical structures to enable more informed design decisions.

Valeria Pingitore will then bring this workflow to life with a real-world case study on enabling blood-brain barrier (BBB) access for macrocyclic peptides. With the help of CAS Newton, Valeria will show how to identify a candidate peptide with poor BBB permeability and MMPA to pinpoint a modification region with minimal impact on target binding. This will further support how CAS BioFinder predictions supported a data-driven design strategy by guiding a modification aimed at improving BBB permeability and CNS exposure.

The session will conclude with a preview of capabilities planned for CAS BioFinder and CAS Newton.

What you will learn

How to build and interrogate SAR starting from bioactivity data using integrated chemistry workflows
How MMPA and FWA analyses can guide rational compound optimization and prioritization
How CAS Newton enables structure-based search and reasoning to support ligand design decisions
What capabilities are planned to enhance medicinal chemistry productivity within CAS BioFinder

You may also be interested in our webinar featuring biological workflows in CAS BioFinder, “Advance drug discovery biology with CAS BioFinder.”