Comparing AutoDock and Vina in Ligand/Decoy Discrimination for Virtual Screening
نویسندگان
چکیده
منابع مشابه
1001 Ways to run AutoDock Vina for virtual screening
Large-scale computing technologies have enabled high-throughput virtual screening involving thousands to millions of drug candidates. It is not trivial, however, for biochemical scientists to evaluate the technical alternatives and their implications for running such large experiments. Besides experience with the molecular docking tool itself, the scientist needs to learn how to run it on high-...
متن کاملVirtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
BACKGROUND The AutoDock family of software has been widely used in protein-ligand docking research. This study compares AutoDock 4 and AutoDock Vina in the context of virtual screening by using these programs to select compounds active against HIV protease. METHODOLOGY/PRINCIPAL FINDINGS Both programs were used to rank the members of two chemical libraries, each containing experimentally veri...
متن کاملVirtual Screening of Ligand molecules for target protein CYP26A1 by using AutoDock-Vina
Screening of ligand molecules for target protein using computer-aided docking is a critical step in rational drug discovery. Based on this circumstances ,we attempted to develop a virtual screening application system, named VSDK virtual Screening by Docking, which can function under windows and linux both platform. The predicted model of Cytochrome P450 (CYP26A1) was used for virtual screening ...
متن کاملVSDK: Virtual screening of small molecules using AutoDock Vina on Windows platform
UNLABELLED Screening of ligand molecules to target proteins using computer-aided docking is a critical step in rational drug discovery. Based on this circumstance, we attempted to develop a virtual screening application system, named VSDK Virtual Screening by Docking, which can function under the Windows platform. This is a user-friendly, flexible, and versatile tool which can be used by users ...
متن کاملStructure based virtual screening to identify inhibitors against MurE Enzyme of Mycobacterium tuberculosis using AutoDock Vina
UNLABELLED The Mur E enzyme of Mur pathway of Mycobacterium tuberculosis is an attractive drug target as it is unique to bacteria and is absent in mammalian cells. The virtual screening of large libraries of drug like molecules against a protein target is a common strategy used to identify novel inhibitors. However, the method has a large number of pitfalls, with large variations in accuracy ca...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Applied Sciences
سال: 2019
ISSN: 2076-3417
DOI: 10.3390/app9214538