Virtual screening with AutoDock: theory and practice
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 کاملA Paper That Includes Results from Fightaids@home Was Recently Published in Expert Opinion on Drug Discovery the Manuscript " Virtual Screening with Autodock: Theory and Practice, "
The FightAIDS@Home Project uses the volunteered computer power of IBM!s World Community Grid to test candidate compounds against the variations (or “mutants”) of HIV that can arise and cause drug resistance. FightAIDS@Home has identified several fragments as new candidates for a novel binding site on the peripheral surface of HIV protease. These potential allosteric fragments are being tested b...
متن کاملA utility script for automating and integrating AutoDock and other associated programs for virtual screening.
UNLABELLED AutoDock is one of the most widely used docking programs but, is under utilized for the purpose of virtual screening. In order to overcome the difficulties that arise during virtual screening with AutoDock especially for GUI users an attempt is taken to automate the entire docking process, starting from grid map generation through ligand preparation and finally docking. Additional fe...
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 کاملDOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0
BACKGROUND Small-molecule docking is an important tool in studying receptor-ligand interactions and in identifying potential drug candidates. Previously, we developed a software tool (DOVIS) to perform large-scale virtual screening of small molecules in parallel on Linux clusters, using AutoDock 3.05 as the docking engine. DOVIS enables the seamless screening of millions of compounds on high-pe...
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: Expert Opinion on Drug Discovery
سال: 2010
ISSN: 1746-0441,1746-045X
DOI: 10.1517/17460441.2010.484460