First, QM Conformer & Tautomer Predictor -tool (Schrödinger LLC) was used to generate the initial lowest-energy structures for GDC-6036 and LY3537982 (see more detailed description of the protocol in ), from which the lowest-energy structure of each compound was used as an input for Jaguar relaxed coordinate scan QM calculations. The Jaguar DFT scans were conducted with M06-2X level of theory and basis set of 6-31G** was used. Solvent model PCM was used with C-PCM and Bondi radii . The torsion angles were scanned with 5° intervals from 0° to 355°.