Structure-activity/property relationships of kinase inhibitors based on calculated and measured parameters, and applications in drug design and development.

摘要

In my thesis I demonstrated the necessity of the application QSAR/QSAPR which is one of the most important branches of rational drug design. The theoretical and practical aspects of QSAR/QSPR were reviewed. The second part of the thesis dealt with concrete QSAR and QSPR methods. Development of these models aimed at the finding of potential tyrosine-kinase inhibitors from large molecular libraries applying virtual screening.;In the second chapter I reviewed the main branches of rational drug design, I briefly shown the main aspects of structure based design and ligand based design (2D, 3D QSAR, CoMFA, etc.).;In the third chapter I demonstrated the theory and the methods of QSAR and QSPR in detail.;In the fourth chapter I showed the most important predictive models that were prepared during my PhD work. Two of them were QSPR (logP, logS) and three of them were QSAR (EGF receptor inhibition, kinase inhibitor-likeness and mutagenicity) models.