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.本仓库包含论文《胆碱乙酰转移酶吡啶与呋喃取代配体的发现与表征》（Discovery and characterization of pyridine and furan substituted ligands of choline acetyltransferase）所使用的相关数据集。 用于虚拟筛选的140万化合物数据集可于https://vitasmlab.biz/downloads免费公开获取。本虚拟筛选流程所使用的Vina-MPI工具可于https://github.com/mokarrom/mpi-vina免费公开获取。 通过Vina-MPI对筛选化合物库得到的对接构象与对接打分以PDBQT格式存储，相关数据及对应打分存放于"vitas_virtual_screening_800K"文件夹中。 本研究从虚拟筛选结果中遴选得到的5958个化合物以PDBQT格式存储，并附带对应对接打分，相关数据存放于"top_5K_hits"文件夹内。 本数据集还包含重对接分数文件（Top_5K_re_docking.sdf）与MMGBSA（分子力学/广义玻恩表面积）计算结果文件（Top_250_MMGBSA.sdf），两类文件均以SDF格式存储对应化合物结构。