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药物设计-基于结构和配体的方法 1741条(本栏目收费,不能显示细节,电话13136136841)
structure-guided drug discovery,35–37
35 37
binding sites in, 36, 38
36 38
fragment choice in, 36
36
fragment engineering in, 36
36
ligand efficiency in, 36
36
in target enabling, 32
32
structure/activity relationship
topological substructural molecular design (TOPS-MODE) descriptors, 170
170
TOPS-MODE descriptors. See topological
substructural molecular design
transition-state analog drug design,215–243
215 243
enzymatic formation in, 215–216
215 216
dynamic coupling in, 216
216
ground-state destabilization in, 215
215
substrate conformation and, 215–216
215 216
computational modeling for, 219–220
219 220
inhibitor design approach to, 220
220
trisubstituted imidazole, 205
205
umbrella sampling, for SBDD, 69–70
69 70
urokinase plasminogen activators, 107–108
107 108