Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

摘要: Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of available structural data from PDB allowing selection most appropriate combination docking software and scoring function. Subsequent calculations showed that pose prediction can be carried out certain precision, but this is dependent on specific nature ligands. The correct ranking poses still problem cannot successful absence good predictions. free energy different subsets provided contrasted results, which might have origin non-optimal force field parameters associated sulfonamide chemical moiety.