Exploiting Ordered Waters in Molecular Docking
نویسندگان
چکیده
منابع مشابه
Exploiting ordered waters in molecular docking.
A current weakness in docking is the treatment of water-mediated protein-ligand interactions. We explore switching ordered water molecules "on" and "off" during docking screens of a large library. The method assumes additivity and scales linearly with the number of waters sampled despite the exponential growth in configurations. It is tested for ligand enrichment against 24 targets, exploring u...
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A method is described to dock a ligand into a binding site in a protein on the basis of the complementarity of the intermolecular atomic contacts. Docking is performed by maximization of a complementarity function that is dependent on atomic contact surface area and the chemical properties of the contacting atoms. The generality and simplicity of the complementarity function ensure that a wide ...
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ژورنال
عنوان ژورنال: Journal of Medicinal Chemistry
سال: 2008
ISSN: 0022-2623,1520-4804
DOI: 10.1021/jm8006239