Confab - Systematic generation of diverse low-energy conformers
نویسندگان
چکیده
منابع مشابه
Confab – generation of diverse low energy conformers
We present a new program for conformer generation, Confab, which aims to generate diverse low energy conformers that span the space of all possible conformations. Such conformers are required for use in fields such as docking and pharmacophore searching and generation. Confab uses a torsion driving approach to travel through the set of systematically generated conformers selecting those which a...
متن کاملConfab - Systematic generation of diverse low-energy conformers
BACKGROUND Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source command-line application for the systematic generation of low-energy conformers according to a diversity criterion. RESULTS Confab generates conformations using the 'torsion driving approach' which involves iterating systematically through ...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2011
ISSN: 1758-2946
DOI: 10.1186/1758-2946-3-8