- Tytuł:
- Structure Activity Relationships, QSAR Modeling and Drug-like calculations of TP inhibition of 1,3,4-oxadiazoline-2-thione Derivatives
- Autorzy:
-
Almi, Z.
Belaidi, S.
Lanez, T.
Tchouar, N. - Powiązania:
- https://bibliotekanauki.pl/articles/971332.pdf
- Data publikacji:
- 2014
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
SAR
QSAR
drug-like
TP inhibitory
MLR
1,3,4-oxadiazoline-2-thione derivatives - Opis:
- QSAR studies have been performed on twenty-one molecules of 1,3,4-oxadiazoline-2-thiones. The compounds used are among the most thymidine phosphorylase (TP) inhibitors. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and TP inhibition of the 1,3,4-oxadiazoline-2-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: logP, HE, Pol, MR, MV, and MW, qO1, SAG, for the TP inhibitory activity. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.
- Źródło:
-
International Letters of Chemistry, Physics and Astronomy; 2014, 18; 113-124
2299-3843 - Pojawia się w:
- International Letters of Chemistry, Physics and Astronomy
- Dostawca treści:
- Biblioteka Nauki
Artykuł