VSDocker: a tool for parallel high-throughput virtual screening using AutoDock on Windows-based computer clusters
نویسندگان
چکیده
منابع مشابه
DOVIS 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...
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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 ...
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Virtual screening is being routinely used as an integral part of today's hit-identification strategies for, on one hand, prioritizing large corporate screening collections and, on the other hand, to extend the scope of screening to external databases. A brief description of the essential elements required for virtual screening and an application example to the identification of agonist hits for...
متن کاملVirtual high throughput screening (vHTS) - A perspective
With the exponential rise in the number of viable novel drug targets, computational methods are being increasingly applied to accelerate the drug discovery process. Virtual High Throughput Screening (vHTS) is one such established methodology to identify drug candidates from large collection of compound libraries. Although it complements the expensive and time consuming High Throughput Screening...
متن کاملMOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters
BACKGROUND Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters. There are a number of software tools that perform virtual screening using AutoDock4 but they require access to dedicated Linux computer clusters. Also no software is avai...
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ژورنال
عنوان ژورنال: Bioinformatics
سال: 2010
ISSN: 1460-2059,1367-4803
DOI: 10.1093/bioinformatics/btq149