Identification of Alternative New Candidate Molecules For The Treatment of Acute Liver Failure By Docking Method

This dataset supports a structure-based drug design study targeting mitochondrial branched-chain aminotransferase (hBCATm, PDB ID: 2HHF) in acute liver failure. The repository consists of two files. all_ligands_structure_and_docking_data file includes ligand structures and molecular docking results (as log files inside their corresponding ligand files) for 98 ligand derivatives. Molecular_dynamics_data covers raw molecular dynamics simulation outputs (RMSD and RMSF in .dat format) and simulation log files generated using Schrödinger Maestro/Desmond.