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)
AMP sites and, 259–261 261
docking of, 257–258, 259–261 261
energy calculations for, 262 262
phenyl diacid compounds and, 258,262 262
putative binding pocket prediction for,258–259 259
synthesis of, 261–262 262
linear scaling in, 130–131 131
molecular profiles for, 61 61
DFG-out binding pocket and, 201–202 202
five-membered heterocyclic core,205–206 206
fused heterocyclics and, 199–201 201
pyrazolopyrimidines and, 202 202
with pyrimidines, 197–199 199
with thiazoles, 202–204 204
with triazines, 197–199 199
physics-based models for, 61 61
quantum mechanics in, 120–127,128–129, 131, 133 133
CoMSIA method in, 132 132
ESP maps and, 127–131 131