| MATHEMATICS (TURKISH, PHD) | |||||
| PhD | TR-NQF-HE: Level 8 | QF-EHEA: Third Cycle | EQF-LLL: Level 8 | ||
| Course Code | Course Name | Semester | Theoretical | Practical | Credit | ECTS |
| MED3019 | Principles of Computer Aided Drug Design | Fall | 2 | 0 | 2 | 2 |
| The course opens with the approval of the Department at the beginning of each semester |
| Language of instruction: | En |
| Type of course: | Departmental Elective |
| Course Level: | |
| Mode of Delivery: | Face to face |
| Course Coordinator : | Prof. Dr. SERDAR DURDAĞI |
| Course Objectives: | This course aims to introduce principal concepts in drug design, and specifically the role of computational models. Various methods that are used in computer aided drug design would be discussed, and the basic principles to understand these methods will also be taught. |
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The students who have succeeded in this course; The basic principles of how new drugs are discovered with emphasis on lead identification, lead optimization, classification and kinetics of molecules targeting enzymes and receptors, prodrug design and applications, as well as ligand-based and structure-based drug design techniques will be introduced. |
| -Introduction to computational methods -Potential energy surface -Force Field parameters -Conformational analysis -Energy calculations using molecular mechanics -Free energy of binding -Basics of chemical bonding -Drug design -Traditional drug design -Drug-receptor interactions -Biological activity and various measures -Importance of computational methods in drug design Databases -Biomolecules & small molecules -Ligand based drug design -Structure activity relationship -Quantitative structure activity relationship (2D & 3D methods) -QSAR parameters -QSAR validation -Pharmacophore based models -Structure based drug design -Docking -Discussion of various common algorithms -Protein flexibility in docking -Scoring functions -De novo drug design -Molecular similarity analysis -ADMET prediction -Advanced topics in drug design (Student Seminars) |
| Week | Subject | Related Preparation |
| Course Notes: | Textbook of drug design & discovery (Ed. Krogsgaard -Larsen & Lilijefors and Madsen) 2001, CRC Pharmacophore perception, development, and use in drug design (Ed. Gunter) 2000 |
| References: | Molecular modeling: principles and applications (Leach) 2001, Prentice Hall |
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