audocker le a gui for virtual screening with autodock vinaaudocker le gui与七弦琴autodock虚拟筛选.pdfVIP

Sandeep et al. BMC Research Notes 2011, 4:445 /1756-0500/4/445 TECHNICAL NOTE Open Access AUDocker LE: A GUI for virtual screening with AUTODOCK Vina 1 2 2 2* Gaddam Sandeep , Kurre Purna Nagasree , Muppaneni Hanisha and Muthyala Murali Krishna Kumar Abstract Background: AUTODOCK Vina is an open-source program which is steadfast and authentic to perform docking simulations. Though, Auto Dock Tools can help perform docking simulations with Vina, it largely remains as a platform for docking single molecule at a time. Findings: “AUDocker LE” is designed with an aim to develop a software tool as a front end graphical interface with C# language to perform docking experiments in Windows based computers. It helps users to perform automated continuous docking of large ligand databases into a set of predefined protein targets. It will also help the user to analyze the results to select promising lead molecules. Conclusion: AUDocker LE provides a straight forward graphical interface which can be used in a standard personal computer with Microsoft Windows XP or Windows 7 as the operating system where Autodock Vina, Python 2.5 and .net frame work are preinstalled. Findings JAVA platform. Free version of VcPpt [4] software AutoDock Vina [1] is one of the apt and reliable softwares allows docking three ligands at a time. The authors available for drug discovery, molecular docking and virtual could not find any open-handed software tool for dock- screening which was designed and implemented by ing larger database of molecules (Ligands) onto a panel Dr. Oleg Trott. Vina is offering a