TY  - JOUR
TI  - 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor
AB  - We applied the Klopman Index, the Local Reactive Descriptor (LRD), for 3-Dimensional (3D) interactions between the Ligand-Receptor (L-R), for some new pyrrole derivatives as antituberculosis agents for 4-Dimensional Quantitative Structure-Activity Relationship (4D-QSAR) investigations. The parameters of the receptor side belonging to the Pharmacophore (Pha), which consists of the interaction points suggested between L-R, were calculated in the Molecular Conformer Electron Topological (MCET) method we developed based on the LRD values on the ligand side. After the 4D-QSAR model was established with the Leave One Out Cross-Validation (LOO-CV) technique on the molecules in the training set, the model was confirmed on the molecules in the external test set. Statistical results obtained from both sets, Q2 = 0.875 and Rext2 = 0.918, respectively, were evaluated as satisfactory.
AU  - Güzel, Yahya
AU  - ASLAN, ERTUĞRUL
AU  - KIZILCAN, DİLEK ŞEYMA
AU  - TÜRKMENOĞLU, BURÇİN
DO  - 10.18185/erzifbed.973326
PY  - 2022
JO  - Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi
VL  - 15
IS  - 1
SN  - 1307-9085
SP  - 168
EP  - 182
DB  - TRDizin
UR  - http://search/yayin/detay/1067517
ER  -