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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)
solubility, in ADME models, 166–168
166 168
crystal packing and, 168
168
Gaussian process for, 167
167
matched molecular pairs analysis and,167
167
minimum accepted level for, 167
167
recursive partitioning in, 167
167
solute entropy change, 64
64
solvation energy terms, 64–65
64 65
solvent flattening, 21
21
spectroscopic 3D-QSAR, 132
132
SPR. See surface plasmon resonance
Statistical Assessment of theModeling of
Proteins and Ligands (SAMPL),79
79
JNK3 structures and, 105
105
manual process for, 106
106
semi-automated process for, 106
106
small-molecule conformations in,106–107
106 107
Statistical Classification of Activities of
Identification (SCAMPI), 139
139
pharmacore scoring by, 144
144
structure/activity relationships (SAR), 1
1
ligand efficiency and, 36
36
in SGX FAST fragment-based