Efficient and Knowledge-based Hierarchal Virtual Screening Applied to Identify Potential Inhibitors of Cholinesterase Enzyme

Efficient and Knowledge-based Hierarchal Virtual Screening Applied to Identify Potential Inhibitors of Cholinesterase Enzyme Description of files: It has three folders BChE1, BChE3 and AChE. BChE1 folder is for protein 4XII docked with 16 zinc ligands whereas BChE3 is for protein 6ESY with same 16 zinc ligand IDs. AChE folder contains the docking results for the proteins: 4BDT, 4EY6 and 4EY7. All the folders contain 16 folders for individual zinc IDs. Each folder contains 12 files. One file for protein, one file for .dlg and 10 docked poses. Each .dlg file contains scores of individual conformations also.基于知识的高效分层虚拟筛选用于识别胆碱酯酶的潜在抑制剂 文件说明： 该数据集包含三个一级文件夹：BChE1、BChE3与AChE。其中BChE1文件夹对应与16种锌配体完成分子对接的蛋白4XII；BChE3文件夹对应蛋白6ESY，其使用的16种锌配体编号与前者一致。AChE文件夹则包含蛋白4BDT、4EY6与4EY7的分子对接结果。 所有一级文件夹均包含16个子文件夹，分别对应单个锌配体编号。每个锌配体子文件夹内均包含12个文件：1个蛋白文件、1个.dlg格式文件，以及10个分子对接构象文件。此外，每个.dlg格式文件还存储了各对应构象的打分值。