Molecular Modeling for Drug Design 1200-1CHMMOW6
Molecular modeling and visualization methods are currently one of the basic parts of drug design methodology. This is true both for drug design based on the structure of molecular target (structure-based drug design) and without this structure based only on active and inactive chemical compounds (ligand-based drug design). The lecture will discuss the basics of molecular modeling (CPK model), definition of the force field and its application in molecular mechanics and dynamics.
Programs for the visualization of chemical and biological molecules, building and modification of chemical compounds and proteins, as well as elements of programming will also be presented. An important part of drug design is also the ability to use online databases of chemical compounds and molecular targets (proteins, DNA, RNA) – it will be discussed which types of information are available there and how to use them.
- Total student workload: 1.5 * 30 = 45 hours.
- Class participation: 15 hours
- Preparing for classes and exam: 20 hours
- Consultations with lecturer: 10 hours
Type of course
Mode
Remote learning
Prerequisites
Prerequisites (description)
Course coordinators
Learning outcomes
Knowledge: Graduates have advanced knowledge and understanding of aspects of drug structure and action, the basics of molecular modeling, and understand the interdisciplinary nature of new drug design.
Skills: Graduates can apply conceptual frameworks and qualitative models of chemistry to analyze and interpret the properties of molecules and their interactions with biomolecules. They can retrieve necessary information from online databases of chemical compound structures and biomolecules, and can use the Python programming language at a basic level.
Social Competencies: Graduates are ready to understand and recognize the role of knowledge in formulating opinions and solving problems in chemistry and biomedical sciences. They can critically evaluate their knowledge and skills and assess knowledge acquired from various sources.
Assessment criteria
Maximum number of absences to achieve learning outcomes - 1.
Course completion: a written exam with approximately 50% closed-ended questions and 50% open-ended questions. The same applies to the retake exam.
Required minimum 50% of correct answers to pass.
Practical placement
N/A
Bibliography
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Additional information
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