A three-dimensional quantitative structure-activity relationship (3D QSAR) of 44 structurally and functionally diverse series of 1- (Naphthylalkylimidazoles) as antiepileptic agents was studied using the Comparative molecular similarity indices analysis (CoMSIA) method. A training set containing 34 molecules served to establish the models. The optimum CoMSIA model obtained for the training set ...

In this 4D-QSAR study, we obtained pharmacophore identification and biological activity prediction for 50 propoxy methylphenyl oxadiazole derivatives by the Electron Conformational Genetic Algorithm approach. In light of the results given in the data obtained from quantum chemical calculations at HF/3-21 G level, the electron conformational matrices of congruity (ECMC) were built by EMRE softwa...

In continuation of our program aimed at the development of natural product-based pesticidal agents, three series of novel camptothecin derivatives were designed, synthesized, and evaluated for their biological activities against T. Cinnabarinus, B. brassicae, and B. xylophilus. All of the derivatives showed good-to-excellent activity against three insect species tested, with LC50 values ranging...

We present a new algorithm to canonize molecular graphs using the signature molecular descriptor introduced in the previous papers of this series. While developed specifically for molecular structures, the algorithm can be used for any graph and is not limited to acyclic graphs, planar graphs, bounded valence, or bounded genus graphs, for which polynomial time algorithms exist. The algorithm is...