药物设计-基于结构和配体的方法

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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)

interaction energy decomposition in,131 131

LBDD and, 131 131

linear scaling in, 130–131 130 131

molecular quantum similarity and,133 133

in NMR refinement, 123–125 123 125

protein structuremodeling with,125–127 125 127

QSAR and, 131–132 131 132

QTMS and, 133 133

in x-ray refinement, 120–123 120 123

screening methods for

docking, 61 61

with HST, 61 61

SPR for, 61 61

surface mapping, 25–28 25 28

electron density in, 25–26 25 26

molecular binding in, 27 27

NMR and, 27–28 27 28

regional association in, 27–28 27 28

substructure decomposition and, 27 27

for water molecules, 26–27 26 27

surface plasmon resonance (SPR), 35 35

with complementary biophysical

screening, 35 35

for SBDD, 61 61

sustained virologic response (SVR), for HCV,209 209

SVR. See sustained virologic response (SVR),

for HCV

T4 lysozyme ligand binding, 74–75 74 75

negative results for, 77 77

target-directed methods, of NMR, 45–47 45 47

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