Quantitative Analyse von Arzneistoff-Membran-Wechselwirkungen ...

Modellierung der Verteilungsvorgänge
Tabelle 32: Verbleibende Koeffizienten der GOLPE-PLS-Optimierung nach Interkorrelationstest: Neutralformen aller Verbindungen
Name Y intercept
o
12
o
123
o
124
m
12
m
124
m
125
m
o3
k
12
k
124
k
125
k
o3
logP oct = 3.154 / + 0.005
D1
logP oct = 3.154 / + 0.005
D1
logP oct = 3.408 / + 0.004
D1
logP m = 3.594 / + 0.008
D2
logP m = 3.594 / + 0.008
D2
VOLSURF-Deskriptoren: von den GRID-Sonden
1 2 2 1 3 / 4 1 / 3 / 4 5
116
n onc SDEP q 2
s r 2 F
/ / / / / 58 1 0.462 0.47 0.444 0.51 58.8
/ / / / / 58 1 0.462 0.47 0.444 0.51 58.8
/ - 0.001
S
- 0.004
ID7
- 0.004
ID7
logP m = 5.921 / / - 0.002
ID7
logP m = 5.902 / / / - 0.002
V
logk´ = -0.636 + 0.001
W1
+ 0.007
D1
logk´ = -0.419 / + 0.006
D1
logk´ = -0.173 + 0.001
W1
+ 0.026
D3
logk´ = 0.316 / + 0.003
D1
+ 0.022
ID4
+ 0.011
ID4
/ - 0.004
HB2
/ 58 2 0.467 0.47 0.516 0.52 19.2
/ / / / 50 2 0.426 0.45 0.411 0.49 22.3
/ / / / 50 2 0.426 0.45 0.411 0.49 22.3
/ / / - 0.002
W2 PO4
/ / - 0.0004
W1 PO4
50 2 0.485 0.29 0.464 0.35 12.4
50 2 0.538 0.12 0.528 0.15 4.3
/ / / / 60 2 0.431 0.69 0.408 0.73 49.7
/ + 0.001
W1 O::
/ / 60 3 0.343 0.81 0.327 0.83 87.8
/ / / / / 60 2 0.558 0.48 0.539 0.51 30.1
+ 0.021
ID3
/ / - 0.007
HB2
- 0.002
W4 PO4
60 3 0.361 0.80 0.338 0.82 60.9