Supplementary Data for "Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation"

Supplementary data for publication "Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation".

Includes:

• All input structures used in the the retrospective benchmark dataset as well as the (at most) 5 best scoring output models.
• Input structures and output models for IFD-MD predictions of SSTR2, SSTR4, and SSTR5 complexes.
• Output FEP+ maps (in fmp format) for SSTR2, SSTR4, and SSTR5 best models (representative runs shown in publication).