
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).
FEP+, IFD-MD, Induced Fit, AlphaFold, Protein-Ligand, Docking
FEP+, IFD-MD, Induced Fit, AlphaFold, Protein-Ligand, Docking
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