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 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, 146–148 148
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),131–132 132
descriptor categories of, 131–132 132
for P-glycoprotein effluxes, 170 170
spectroscopic, 1323D-QSAR. See 3D quantitative 1323
for drug discovery and optimization 0
for lead generation, 3–4 4
with fragment X-rays, 32, 34–35 35
for GLIDE program, for lead generation,3, 4–5 5
for fragment-based structure-guided 0