iranian journal of chemistry & chemical engineering(ijcce), english edition,  has 31 years old. ijcce is the first iranian scientific journal indexed in many international data bases including science citation index-expanded (scie) in thomson reuters since 1994. according to scie data base, 937 items has been published during 19 years indexed in scie, which obtained 803 total citations. 92%...

In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classifica...

There are two approaches for classification of chemical reactions: Model-Driven and Data-Driven. In this paper, the authors develop an efficient algorithm based on a model-driven approach developed by Ugi and co-workers for classification of chemical reactions. The authors’ algorithm takes reaction matrix of a chemical reaction as input and generates its appropriate class as output. Reaction ma...

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The authors present a review on some recent developments on the synthesis, chemical reactivity and theoretical studies of Tetroxanes analysing their main physical chemistry properties. The authors examine the critical points of the PES of different conformers, and reaction paths at singlet ground state and triplet state of the tetroxane, leader member of the cyclic diperoxide compound family. D...

The “Molecular Similarity Principle” states that structurally similar molecules tend to have similar properties—physicochemical and biological. The question then is how to define “structural similarity” algorithmically and confirm its usefulness. Within this framework, research by similarity is registered, which is a practical approach to identify molecule candidates (to become drugs or medicin...

There has been investigated the influence of γ-radiation on absorption spectra in energy range 1÷6.5 eV and temperature dependence of 90Bi2Te3-10Bi2Se3 film conductivity of p-and n-types conductivity within 1÷5 eV. It is established that γ-irradiation of films with intensity ρ=1.384 rad/sec brings about the formation of temporary lattice defects. DOI: 10.4018/ijcce.2013010101 2 International Jo...

Algorithms for classification and taxonomy based on criteria as information entropy and its production are proposed. Some local anaesthetics, currently in use, are classified using five characteristic chemical properties of different portions of their molecules. Many classification algorithms are based on information entropy. When applying the procedures to sets of moderate size, an excessive n...