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Course detail
FEKT-MPAN-CHMAcad. year: 2026/2027
The course introduces students to the basics of working with chemical and protein databases, visualization of biomolecular structures and the use of web tools in the field of molecular modeling. Emphasis is placed on the preparation of proteins and ligands, molecular docking, virtual screening and homology modeling. Students will also learn about pharmacophore generation, QSAR modeling, evaluation of ADMET properties and molecular dynamics. The course also includes the solution of a semester project in the form of consultations and a final presentation.
Language of instruction
Number of ECTS credits
Mode of study
Guarantor
Department
Aims
The aim of the course is to introduce students to modern methods of computer-aided drug design and work with biomolecular data. The student will acquire skills in the preparation of structures, molecular docking, virtual screening and creation of prediction models. They will learn to use databases, visualization tools and specialized software for the analysis of biologically active substances. They will understand the principles of pharmacophore modeling, QSAR and ADMET evaluation of properties. Emphasis is placed on practical project solutions and interpretation of the achieved results.
Rules for evaluation and completion of the course
Criteria for obtaining credit:- obtain a total of at least 20 points from all scored activities of the semester- complete at least 7 out of 8 continuous scored activities (i.e. protocols from computer exercises) (max. 16 points)- develop and defend a project (max. 24 points)Exercises are mandatory, one absence is allowed. Another absence is possible only for health reasons, immediately excused (with confirmation from a doctor). Compensation for missed exercises is possible in the last week of the semester. Only students with credit can register for the oral final examTo successfully complete the course, it is necessary to obtain at least 30 points from the final exam. The final score is determined from the points obtained during the semester (max. 40 points) and from the final exam (max. 60 points). The final exams will be held in form of viva examination.
Study aids
Prerequisites and corequisites
Basic literature
Recommended reading
Classification of course in study plans
Lecture
Teacher / Lecturer
Syllabus
1. Overview of Cheminformatics2. Cheminformatics: Concepts and Methods3. Molecular Docking and its applications in Computer-Aided Drug Design4. Structure & Ligand Based Virtual Screening5. Drug Designing Using Homology Modeling6. Introduction to Pharmacophores7. Fundamentals of QSAR Modeling8. In-Silico ADMET9. Fundamentals of Molecular Dynamics10. Immunological and Biological Background to Cheminformatics11. Advances in Genomics and Proteomics vs Drug and Vaccine Development
Exercise in computer lab
1. Introduction of Chemical and Protein Databases. Visualization of Protein and Biological Webservers2. Protein and Ligand Preparation for Molecular Docking3. Molecular Docking4. Virtual Screening5. Homology Modeling6. Pharmacophore Generation and its usage in Virtual Screening7. QSAR and Model Generation8. In-Selected ADMET on the selected molecules9. Molecular Dynamics on the docked Complexes.10. Project briefing and consultation_I11. Project briefing and consultation_II12. Project briefing and consultation_III13. Final Presentation, Missed Exercises and Consultation
Project
Work on a group project (1-3 member groups).Individual preparation for completionFinal preparation for the oral exam from the provided study materials (lecture and exercise presentations),own notes and reports prepared for computer exercises, or from basic literature.
Individual preparation for excercises
Individual preparation for a final exam
Students complete the course with a final exam, for which they prepare using materials provided by the supervisor (lectures and exercises in seminars).