Computer aided drug design


Computer aided drug design, Computational Drug Design , CADD , Pharmacophore , Docking.

The course allows the student to get introduced to computational methods in drug design, pharmacophores, the relevance of and methods involved in the improvement of binding interactions between drug and its targets (finding lead compounds, the role of combinatorial chemistry, drug actions at receptors, improvement of pharmacokinetic properties of drugs. Computer-aided drug design and molecular modeling. Relevance of drug metabolism regarding the affinity of molecules to pharmacological receptors, transporters and metabolizing enzymes in sequential pathways including examples for active metabolites and prodrugs.In the computer course the students will get acquainted with methods used to correlate physicochemical properties with biological activity and the basics of computer-based methods of 3D-QSAR in order to understand their relevance for lead identification, modification and optimization.bioinformatics in rational drug design. Computer aided drug design uses pharmacophore models quantum mechanics, molecular dynamics, the quantitative structure-activity relationship (QSAR), etc, on enzyme or receptor, so as to achieve the purpose of drug design. With the human genome project completed, the rapid development of proteomics, and a large number of genes associated with human disease found, target macromolecules of drugs was predicted to be grow rapidly; at the same time, with rapid advances of the computer technology, computer aided drug design has made progress greatly in recent years. It is necessary for students to understand and master the basic skills, the latest development and application examples.

This course has lectures on theory of molecular simulations, QSAR, and various models of the three-dimensional structures of the drugs, as well as structure based design methods, virtual high throughput screening, so as to introduce the ideas and methods of computer aided drug design methods to the students. Computer aided drug design (CADD) is an interdisciplinary science with rapid updates of new knowledge and new methods. Therefore, we focus on introduction of the process of new drug discovery and the growth of new rules and new technologies. Although some of them are still controversial, they can help students gradually develop independent thinking and creativity. We emphasize on the emerging new methods and technologies like combinatorial chemistry and high throughput screening, so as to show the frontier of this field to the students, inspire their thinking, and improve their understanding on this course. In addition, multimedia teaching and project practice could improve students’ practical ability of researches.

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