目的 分子对接在预测分子之间的结合模式和亲和力方面起着至关重要的作用，是计算结构生物学和计算机辅助药物设计研究的重要方法。本研究团队近期开发了一款基于模板的新型对接方法FitDock，当存在近似的蛋白质配体模板时，它在准确性和速度方面都超过了业界常用的分子对接方法。为了增强FitDock方法的可用性，使其在分子模拟领域得到更广泛的应用，很有必要发展图像化的软件工具。方法 基于Python图像化编程，本文开发了FitDockApp，这是分子可视化软件PyMOL的插件软件。结果 FitDockApp能够通过操作窗口界面，实现基于模板的分子对接和配体结构比对，实时显示预测三维结构，并提供将对接文件上传到实验室服务器获取最优模板的便利。此外，FitDockApp还具备批量对接功能。结论 FitDockApp通过用户友好的界面简化了对接过程，并提供丰富的功能，帮助研究人员获得精确的对接结果。FitDockApp 是一款免费软件，兼容 Windows 和 Linux 系统，可在 http://cao。labshare。cn/fitdock/下载。
FitDockApp:a Graphical User Interface Plugin for Template-based Docking With PyMOL
Objective Molecular docking plays a critical role in predicting binding modes and affinity between molecules,serving as a pivotal method in structural biology and computer-aided drug design research.Our research team has recently developed a novel template-based docking method called FitDock,which outperforms commonly used molecular docking methods in terms of accuracy and speed,particularly when approximate protein-ligand templates are available.To enhance the accessibility of the FitDock method and promote its broader application in the field of molecular simulation,the development of a graphical software tool is imperative.Methods Utilizing Python-based graphical programming,we have created FitDockApp,a plugin software for the molecular visualization software PyMOL.Results FitDockApp enables template-based molecular docking and ligand structure alignment through an interactive graphical interface,providing real-time visualization of predicted three-dimensional structures.It also offers the convenience of uploading docking files to a laboratory server to obtain the optimal template.Additionally,FitDockApp includes batch docking functionality.Conclusion FitDockApp simplifies the docking process through its user-friendly interface and provides robust functionality to assist researchers in obtaining precise docking results.FitDockApp is a free software compatible with both Windows and Linux systems and can be downloaded from http://cao.labshare.cn/fitdock/.
万方数据
维普
