@article{article_973326, title={4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor}, journal={Erzincan University Journal of Science and Technology}, volume={15}, pages={168–182}, year={2022}, DOI={10.18185/erzifbed.973326}, author={Kızılcan, Dilek Şeyma and Türkmenoğlu, Burçin and Güzel, Yahya and Aslan, Ertuğrul}, keywords={4D-QSAR, Klopman Index, LRD, MCET.}, abstract={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.}, number={1}, publisher={Erzincan Binali Yildirim University}