ПРОГРАМА AUTODOCK VINA ЯК ЗАСІБ НАВЧАННЯ МАЙБУТНІХ УЧИТЕЛІВ ПРИРОДНИЧИХ ДИСЦИПЛІН
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 کاملAutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina
BACKGROUND Halogen bonding has recently come to play as a target for lead optimization in rational drug design. However, most docking program don't account for halogen bonding in their scoring functions and are not able to utilize this new approach. In this study a new and improved halogen bonding scoring function (XBSF) is presented along with its implementation in the AutoDock Vina molecular ...
متن کاملCrossDocker: a tool for performing cross-docking using Autodock Vina
BACKGROUND Cross-docking is an approach to find the best holo structures among multiple structures available for a target protein. RESULTS CrossDocker significantly decreases the time needed for setting parameters and inputs for performing multiple dockings, data collection and subsequent analysis. CONCLUSION CrossDocker was written in Python language and is available as executable binary f...
متن کاملLigand docking and binding site analysis with PyMOL and Autodock/Vina
Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process. For a thorough understanding of the structural principles that determine the strength of a protein/ligand complex both, an accurate and fast docking protocol and the ability to visualize binding geometries and...
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...
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ژورنال
عنوان ژورنال: Information Technologies and Learning Tools
سال: 2013
ISSN: 2076-8184
DOI: 10.33407/itlt.v38i6.928