The role of chemoinformatics in the design of a comprehensive drug ...
The role of chemoinformatics in the design of a comprehensive drug ...
The role of chemoinformatics in the design of a comprehensive drug ...
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Examples <strong>of</strong> Unwanted Molecules<br />
ChemistTriageScore: Excluded<br />
N<br />
H<br />
O<br />
1.0<br />
N<br />
H<br />
O<br />
NH 2<br />
O<br />
N H<br />
N<br />
O<br />
H<br />
N<br />
Br<br />
N +<br />
Similog density: Excluded<br />
HO<br />
HO<br />
N<br />
H<br />
0.0012<br />
N<br />
H<br />
OH<br />
OH<br />
N + O OH<br />
Cl<br />
Cl<br />
H<br />
N<br />
Cl<br />
Cl<br />
O<br />
N +<br />
O<br />
O<br />
N<br />
F<br />
F<br />
F<br />
O<br />
HN<br />
O<br />
OH<br />
0.8 0.8<br />
0.0017<br />
ChemistTriageScore: Penalized<br />
Similog density: Penalized<br />
O<br />
O<br />
N<br />
HO<br />
S<br />
HO<br />
HO<br />
0.4<br />
Cl<br />
N<br />
NH<br />
Cl<br />
N<br />
O<br />
HO<br />
S<br />
O<br />
OH<br />
HO<br />
0.6<br />
F<br />
F<br />
F<br />
0.6<br />
F<br />
0.0029<br />
O<br />
O N<br />
0.0036<br />
N<br />
| Obernai| 20.06.10 | Edgar Jacoby