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Week
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Topics
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Study Metarials
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1
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Introduction to molecular modeling
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R1-CHAPTER 1
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2
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Molecular graphics applications
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R1-CHAPTER 2
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3
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Molecular mechanics
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R2-CHAPTER 2
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4
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Calculation of molecular properties by ab-initio methods
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R2-CHAPTER 3
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5
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Calculation of molecular properties by semi-emperical methods
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R1-CHAPTER 4
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6
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Energy minimization
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R1-CHAPTER 5
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7
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Hansch Analysis
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R3-CHAPTER 2
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8
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Pharmacophore identification and drug design methods
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R3-CHAPTER 3
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9
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2-D and 3-D database scanning
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R3-CHAPTER 4
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10
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Regression analysis
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R4-CHAPTER 2
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11
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Statistical data analysis
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R4-CHAPTER 3
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12
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Structure-based drug design I
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R4-CHAPTER 4
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13
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Structure-based drug design II
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R4-CHAPTER 4
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14
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Structure-based drug design III
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R4-CHAPTER 4
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Prerequisites
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-
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Language of Instruction
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Turkish
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Responsible
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Assoc. Prof. Dr. Saliha ALYAR
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Instructors
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1-)Profesör Dr. Saliha Alyar
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Assistants
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-
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Resources
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-
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Supplementary Book
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R1. Höltje, H.D., Wolfgang, S., Rognan, D., Folkers G., (2003). Molecular Modeling: Basic Principles and Applications. Wiley, Weinheim, Germany.
R2. Christopher, J. C. (1990). Essentials of Computational Chemistry: Theories and Models. (2nd ed.). John Wiley& Sons, Chichester, England.
R3. Leach, A. R., & Gillet V. J. (2007). An Introduction to Chemoinformatics, (Revised Edition). Springer, Netherlands.
R4. Bajorath, J. (2004). Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery, Humana Press, Totowa, NJ.
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Goals
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To teach drug design methods using molecular modeling methods.
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Content
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Introduction to molecular modeling, Molecular graphics applications, Molecular mechanics, Calculation of molecular properties by ab-initio and semi-empirical methods, Energy minimization, Hansch Analysis, Pharmacophore identification, and drug design methods, 2-D and 3-D database scanning, Regression analysis, Statistical data analysis
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Program Learning Outcomes |
Level of Contribution |
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1
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Has the necessary theoretical and applied basic knowledge within the scope of natural science. Has the knowledge to evaluate the nature, source, limits, accuracy, reliability, and validity of the information.
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5
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2
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Participates in interdisciplinary studies by using the basic knowledge of the field and analytical thinking ability.
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-
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3
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Evaluates concepts, ideas, and data in the field of chemistry with scientific methods, identify and analyze complex problems and issues, make discussions, and develop suggestions based on evidence and research.
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-
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4
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Has the ability to design and implement experiments, use modern technical devices, collect data and analyze results in order to research and solve problems related to the field.
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-
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5
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Produces solutions by taking responsibility for solving unpredictable complex situations in applications in the field of chemistry.
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3
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6
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Informs periodically the people and institutions it is responsible for while conducting studies related to its field, and expresses its findings and suggestions for solutions to emerging problems in written, oral, and, if necessary, visual presentation.
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-
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7
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Determines the theoretical and practical deficiencies related to the field and directs the future learning processes.
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-
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8
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Has the knowledge of a foreign language at a level to be able to access the scientific information needs from foreign sources related to the field, update knowledge, and communicate with colleagues around the world.
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4
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9
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Uses computer software, information, and communication technologies at the level required by the field and accesses scientific resources in this way.
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-
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10
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Develops strategy, policy, and implementation plans on issues related to the field and manages the data obtained within the framework of quality processes.
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-
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11
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Supervises and checks the social, scientific, cultural, and ethical values at the stages of collection, interpretation, application, and announcement of the data related to the field.
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-
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