Topological indices play an important role in Mathematical Chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structureactivity relationship (QSAR). Recent research indicates that the augmented Zagreb index (AZI) possess the best correlating ability among several topological indices. The main purpose of the current study is to establish some mathema...

Establishing relationships between the chemical structures and their activities or properties are crucial to achieve a goal, doing better and fewer experiments. The quantitative description of the relations is the so-called quantitative structureactivity/property relationships (QSAR and QSPR) [Gedeck et al. 2008, Yap et al. 2007]. QSAR studies express the biological activity of compounds as a f...

A new approach for analyzing the moleculedescriptor matrix for the QSAR problem (Quantitative StructureActivity Relationship) based on a fuzzy cluster structure of the learning sample is presented. The ways for generating fast rules for refusing prediction and searching the spikes in the learning sample are described. For this purpose, a special space of descriptors, simple for calculation, is ...

A data mining study has been done using HIV-1 protease crystal structures complexed with FDA approved HIV-1 protease inhibitor drugs. Chemical descriptors have been computed for the binding pockets of each crystal structure, yielding approximately 600 constitutional, topological, geometric, elecrotostatic, and quantum mechanical descriptors for each structure. Several supervised (hybrid binary ...

A series of novel N-acylated benzimidazolone derivatives, were synthesized from 4-aminobenzoic acid, and their antifungal activities against Botrytis cinerea were evaluated by spore germination assay. Preliminary results indicated that most of the benzimidazolone derivatives had inhibitory effect on spore germination, among which 6-carboxylate substituted derivatives were more effective than it...

Peroxisome proliferator-activated receptor gamma (PPAR) has been the focus of intense research, as ligands for this receptor have emerged as potent insulin sensitizers used in the treatment of type 2 diabetes mellitus (T2DM). A series of benzoyl 2-methyl indoles was subjected to quantitative structureactivity relationship (QSAR) analysis. The studies showed that the electronic properties, ener...

Background Quantitative Structure Activity Relationship (QSAR) is a difficult computational chemistry approach for beginner scientists and a time consuming one for even more experienced researchers. Method and Materials Ezqsar which is introduced here addresses both the issues. It considers important steps to have a reliable QSAR model. Besides calculation of descriptors using CDK library, hi...