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)

ligand docking and, 107 107

public structures in, 107 107

RMSD-DPI and, 107 107

Vioxx. See rofecoxib

Viracept, 87 87

virtual screening

for docking, 3–4, 99–100, 104–105 3 4 99 100 104 105

GLIDE program, 3, 4–5 3 4 5

for GPCRs, 251–252 251 252

NNRTIs, 3–4 3 4

for QSAR models, 159 159

ZINC database, 4 4

water binding free energy, 74 74

water molecules, in x-ray crystallography,23–24 23 24

surface mapping for, 26–27 26 27

Water/Ligand Observed via Gradient

SpectroscopY (WaterLOGSY)

method, in NMR, 47–48 47 48

WaterLOGSY method. SeeWater/Ligand

Observed via Gradient

SpectroscopY (WaterLOGSY)

method, in NMR

weighted histogram analysis method (WHAM), 68 68

WHAM. See weighted histogram analysis

method

Wilcoxon-Mann-Whitney nonparametric

rank-order tests, 101–102 101 102

William the Conqueror, 98 98

x-ray crystallography, drug discovery and,17–28 17 28

advantages of, 24–25 24 25

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