Docking flexible ligands to macromolecular receptors by molecular shape
作者： Renee L. DesJarlais , Robert P. Sheridan , J. Scott Dixon , Irwin D. Kuntz , R. Venkataraghavan
DOI: 10.1021/JM00161A004
关键词: Docking (molecular) 、 Stereochemistry 、 Steric effects 、 Binding site 、 Biochemistry 、 Dihydrofolate reductase 、 Receptor 、 Searching the conformational space for docking 、 Chemistry 、 Ligand 、 Macromolecule
摘要: … the interaction of flexible ligands with receptors of known geometry on the basis of molecular shape. … The shape of a binding site on a macromolecular receptor is represented as a set of …
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