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15274084725)
solubility, in ADME models, 166–168 168
crystal packing and, 168 168
in DMSO stock, 166, 167–168 168
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 65
solvent flattening, 21 21
spectroscopic 3D-QSAR, 132 132
SPR. See surface plasmon resonance 0
Statistical Assessment of theModeling of 0
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,106–107 107
Statistical Classification of Activities of 0
Molecules for Pharmacore 0
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 0