Raport de cercetare - Lorentz JÄNTSCHI
Raport de cercetare - Lorentz JÄNTSCHI
Raport de cercetare - Lorentz JÄNTSCHI
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http://l.aca<strong>de</strong>micdirect.org/Chemistry/SARs/MDFV/?set=nitro&property=logLD50&id=24<br />
când se obţine rezultatul după introducerea corespunzătoare a parolei <strong>de</strong> acces; aplicaţia realizată<br />
permite vizualizarea rezultatelor analizei <strong>de</strong> mo<strong>de</strong>l pentru mo<strong>de</strong>lul <strong>de</strong> regresie selectat; pentru setul<br />
(nitro), activitatea (logLD50) şi mo<strong>de</strong>lul (id) selectate mai sus, se <strong>de</strong>schi<strong>de</strong> o interfaţă care permite<br />
analiza <strong>de</strong> mo<strong>de</strong>l pe componente <strong>de</strong> interes, aşa cum arată captura <strong>de</strong> ecran <strong>de</strong> mai jos, urmată <strong>de</strong><br />
analiza pe componente, redată în a 2-a figură <strong>de</strong> mai jos:<br />
Mo<strong>de</strong>l<br />
Set Molecules<br />
Name Number<br />
Property<br />
Name<br />
Molecules<br />
Number<br />
In<strong>de</strong>pen<strong>de</strong>nt<br />
Variables<br />
Determination<br />
Coefficient<br />
nitro 39 logLD50 39 4 0.843849931580623<br />
174<br />
Structure-Activity<br />
Relationship<br />
7.77395091651078E+000+<br />
TAfFPFDL*-7.89048423146169E-001+<br />
GAkCIcdL*-2.93135152758776E-001+<br />
TAtIFFDI* 1.02634578605081E+002+<br />
GAsAIcdR*-1.03916642897475E+000<br />
Analysis<br />
No Mol Prop TAfFPFDL GAkCIcdL TAtIFFDI GAsAIcdR Estimated Diff%<br />
1 001_7416 5.855 -1.3428 7.202 0.004126 1.3089 5.786 1<br />
2 002_7452 3.384 -0.24485 8.068 0.008221 2.2322 4.126 20<br />
3 003_7434 5.617 0.29329 6.433 0.0008335 0.006739 5.735 2<br />
4 004_11761 6.815 -0.345 6.692 0.008463 0.4392 6.497 5<br />
5 005_8461 5.591 -0.3782 6.21 0.0011986 0.3994 5.960 6<br />
6 006_11813 5.176 -0.3757 8.094 0.0011986 1.2188 4.554 13<br />
7 007_12067 5.375 -0.3783 6.23 0.003584 0.6294 5.960 10<br />
8 008_8376 6.409 0.22035 6.626 0.003938 0.015569 6.046 6<br />
9 009_6946 7.378 -1.1922 7.585 0.007296 0.0645 7.173 3<br />
10 010_7423 6.282 -1.2171 7.09 3.166e-05 0.5752 6.061 4<br />
11 011_7475 6.62 -1.2309 7.669 0.007296 1.0707 6.133 8<br />
12 012_7447 7.719 -2.1631 5.219 0.007705 0.9793 7.724 0<br />
13 013_8492 8.769 -1.2309 4.642 0.007296 0.09741 8.032 9<br />
14 014_23108 7.944 -2.0756 5.996 0.005694 0.11535 8.119 2<br />
15 015_4338370 7.65 -1.0753 4.566 0.0079 0.6603 7.409 3<br />
16 016_6947 5.811 -1.7969 8.254 0.010268 2.0852 5.659 3<br />
17 017_11137 5.793 -1.8034 9.757 0.008221 1.5057 5.616 3<br />
18 018_980 5.308 -1.8087 10.752 0.007197 1.8329 4.883 8<br />
19 019_1493 3.401 -0.3719 9.344 0.0022138 1.7075 3.781 11
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