2026-10-18T23:54:04Zhttps://ebyu-rdlopen.rawdatalibrary.net/oai/request

oai:ebyu-rdlopen.rawdatalibrary.net:ebyu/184492026-10-18T20:56:34Zopenairedrivercom_ebyu_10000col_ebyu_10001

4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index DescriptorTÜRKMENOĞLU, BURÇİNGüzel, YahyaKIZILCAN, DİLEK ŞEYMAASLAN, ERTUĞRULMikrobiyolojiKimyaTıbbiBiyoteknoloji ve Uygulamalı MikrobiyolojiVirolojiBiyokimya ve Moleküler BiyolojiWe 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.2022Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/18449https://doi.org/10.18185/erzifbed.9733261307-9085enErzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisiinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/18449