Pharmacoinformatics in the Practice

Adatok

A Tantárgybejelentőben megadott hivatalos adatok az alábbi tanévre: 2024-2025

Tematika

The Pharmacoinformatics in practice course offers the students an insight into the theoretical and practical aspects of computational molecular modelling. This knowledge is suitable to have an overview on a rapidly developing scientific area. The students will get familiar with such programes and file format that are both used by industrial drug development and scientific researchers today. Homology modelling is sufficient to produce the atomic resolution structures of protein drug targets found in the human body. To attach the drug to its experimentally available (or homology modelled) structure, computational docking is widely used. The investigation of this binding mechanism is important for molecular pharmacological researches.

Előadások

Gyakorlatok

• 1. Introduction into molecular modeling. Learning about PDB file format. - Börzsei Rita Judit
• 2. PyMol grafical interface. Molecule's representation in 3D. - Börzsei Rita Judit
• 3. Molecule's building based on their Lewis-formula and/or sequence. - Börzsei Rita Judit
• 4. RCSB PDB Databank. 3D atomic structure of receptors and enzymes. - Börzsei Rita Judit
• 5. Structural analysis of target-ligand complex. - Börzsei Rita Judit
• 6. Determination of interacting target residues and the type of interaction in a target-ligand complex. - Börzsei Rita Judit
• 7. Theoretical basis of homology modelling - Börzsei Rita Judit
• 8. Homology model building: UniProt Database, BLAST search, Modeller program package. - Börzsei Rita Judit
• 9. Validation of the homology model: Procheck, Ramachandran plot. - Börzsei Rita Judit
• 10. Theoretical basis of docking calculations. - Zsidó Balázs Zoltán
• 11. Docking using on online server. - Zsidó Balázs Zoltán
• 12. Analysis of docking calculation, determination of the optimal binding pose of the ligand. - Zsidó Balázs Zoltán

Szemináriumok

A tananyag elsajátításához szükséges segédanyagok

Kötelező irodalom

Saját oktatási anyag

The educational material will be available on NEPTUN Meet Street in digital form.

Jegyzet

Ajánlott irodalom

Alan Hinchliffe: Molecular Modelling for Beginners, Wiley, Chichester, U.K. 2003.

A félév elfogadásának feltételei

The result of the multiple-choice test should reach or exceed 60% to be assessable. If the student does not reach 60% performance, he/she will be given two remediation opportinities.

Félévközi ellenőrzések

Students write a multiple-choice test at the end of the course.

Távolmaradás pótlásának lehetőségei

Replacement is possible according to personal consultation

Vizsgakérdések

They will be available on Neptun Meet Street in digital form.

Vizsgáztatók

• Börzsei Rita Judit

Gyakorlatok, szemináriumok oktatói

• Börzsei Rita Judit
• Zsidó Balázs Zoltán