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15274084725)
structure-guided drug discovery,35–37 37
binding sites in, 36, 38 38
fragment choice in, 36 36
fragment engineering in, 36 36
ligand efficiency in, 36 36
in target enabling, 32 32
structure/activity relationship 0
topological substructural molecular design (TOPS-MODE) descriptors, 170 170
TOPS-MODE descriptors. See topological 0
substructural molecular design 0
(TOPS-MODE) descriptors 0
transition-state analog drug design,215–243 243
enzymatic formation in, 215–216 216
dynamic coupling in, 216 216
ground-state destabilization in, 215 215
substrate conformation and, 215–216 216
computational modeling for, 219–220 220
inhibitor design approach to, 220 220
trisubstituted imidazole, 205 205
umbrella sampling, for SBDD, 69–70 70
urokinase plasminogen activators, 107–108 108