Pharmacoinformatics in the Practice

Daten

Offizielle Daten in der Fachveröffentlichung für das folgende akademische Jahr: 2024-2025

Thematik

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.

Vorlesungen

Praktika

• 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

Seminare

Materialien zum Aneignen des Lehrstoffes

Obligatorische Literatur

Vom Institut veröffentlichter Lehrstoff

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

Skript

Empfohlene Literatur

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

Voraussetzung zum Absolvieren des Semesters

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.

Semesteranforderungen

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

Möglichkeiten zur Nachholung der Fehlzeiten

Replacement is possible according to personal consultation

Prüfungsfragen

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

Prüfer

• Börzsei Rita Judit

Praktika, Seminarleiter/innen

• Börzsei Rita Judit
• Zsidó Balázs Zoltán