Discovery and characterization of pyridine and furan substituted ligands of choline acetyltransferase

This repository contains datasets for the manuscript "Discovery and characterization of pyridine and furan substituted ligands of choline acetyltransferase" Data set of 1.4 million compounds used for virtual screening are freely available at https://vitasmlab.biz/downloads. Vina-MPI used for the virtual screening protocol is freely available at https://github.com/mokarrom/mpi-vina. The docking pose and docking score for the screened library with Vina-MPI is available in PDBQT format with their docking scores in the folder “vitas_virtual_screening_800K”. Selected 5958 compounds from the virtual screening are given as PDBQT with docking scores in folder “top_5K_hits”. Re-docked docking score (Top_5K_re_docking.sdf) and MMGBSA (Top_250_MMGBSA.sdf) calculation are also available with the structures in SDF format.