2022--2023-Heidelberg-Team-1 Team members: Anastasiya Vladimirova Wangjun Hu Duc Thien Bui Darius Szablowski Tools used in our pipeline: Binding Pocket prediction: Fpocket PrankWeb a link Toxicology prediction: eToxPred Docking Tools: AutoDock Vina EnzyDock Schrödinger suite Glide MD-simulations Gromacs Ligand Optimization: AutoGrow 4