Pharmacoinformatics in the Practice


Offizielle Daten in der Fachveröffentlichung für das folgende akademische Jahr: 2023-2024


  • Dr. Rita Judit BÖRZSEI

    assistant professor,
    Department of Pharmacology and Pharmacotherapy


Vorlesungen: 0

Praktika: 12

Seminare: 0

Insgesamt: 12


  • Kode des Kurses: OTF-FIG-T
  • 1 kredit
  • Biotechnology BSc
  • Optional modul
  • spring


Zahl der Kursteilnehmer für den Kurs:

min. 5 – max. 40

Erreichbar als Campus-Kurs für 40 fő számára. Campus-karok: ÁOK GYTK


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.



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


Materialien zum Aneignen des Lehrstoffes

Obligatorische Literatur

Vom Institut veröffentlichter Lehrstoff

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


Empfohlene Literatur

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

Voraussetzung zum Absolvieren des Semesters

Maximum of 25 % absence allowed


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

Möglichkeiten zur Nachholung der Fehlzeiten

Replacement is possible according to personal consultation


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


Praktika, Seminarleiter/innen

  • Dr. Börzsei Rita Judit
  • Dr. Zsidó Balázs Zoltán