Development Of Models For Predicting Activities Of Organic Compounds Used In The Fields Of Enviroment And Pharmaceutics Based On Topological Indices

Topological indices are a kind of important molecular structural parameters in Quantitative Structure-Activity Relationships(QSAR) study. They can quantitatively describe the structural differences of molecules, which can reflect the structural and electronic information, and describe the interactions and effects of atoms or groups in the molecules. In this work, topological indices were used to develop QSAR models for the prediction of the activities of organic compounds in the fields of environment, pharmaceutics and so on.In this work, by multivariate linear regression analysis, three QSAR models using valence connectivity indices, variable connectivity indices, molecular weight and indicative variables respectively as primary input parameters were developed to predict the solubility constant of organic compounds in NaCl solution, activities of small molecule inhibitors of the ATPase activity of human papillomavirus El helicase and activities of inhibitors of serine protease TF/â…¦a. This work demonstrated that the recently developed variable connectivity indices are very useful structural descriptors in the fields of environment and pharmaceutics. However, the results of the QSAR studies also show that the models based on molecular connectivity indices cannot accurately predict activities of organic compounds containing complex structures.Molecular connectivity indices are simple and easy to apply, which...