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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)
chemical shift perturbation in, 46
46
ligand binding in, 45–46
45 46
tautomerization, in pharmacoremethods,140
140
thermodynamic integration, in SBDD, 67
67
slow growth simulation in, 67
67
Zwanzig relationship expansion in, 67
67
3D database screening, in pharmacore method, 146–148
146 148
automated perception in, 147
147
information returns with, 148
148
partial matching in, 147
147
for pharmacore fingerprinting, 146
146
precomputed conformers in, 146
146
3D quantitative structure/activity relationship (3D-QSAR),131–132
131 132
descriptor categories of, 131–132
131 132
for P-glycoprotein effluxes, 170
170
spectroscopic, 1323D-QSAR. See 3D quantitative
1323
for drug discovery and optimization
for lead generation, 3–4
3 4
with fragment X-rays, 32, 34–35
32 34 35
for GLIDE program, for lead generation,3, 4–5
3 4 5
for fragment-based structure-guided