Rapid Flexible Docking Using a Stochastic Rotamer Library of Ligands
نویسندگان
چکیده
منابع مشابه
Rapid Flexible Docking Using a Stochastic Rotamer Library of Ligands
Existing flexible docking approaches model the ligand and receptor flexibility either separately or in a loosely coupled manner, which captures the conformational changes inefficiently. Here, we propose a flexible docking approach, MedusaDock, which models both ligand and receptor flexibility simultaneously with sets of discrete rotamers. We developed an algorithm to build the ligand rotamer li...
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The hope of pharmaceutical companies for many years has been that computeraided rational drug design would lead to explosive growth in the area of discovering novel drug molecules. While this goal has not been fully realized (for a number of reasons), there is much reason to remain hopeful. The current strategy for drug design focuses on using computational tools to find bound conformations of ...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2010
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci100218t