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Basics of Chemical Informatics

Data

Official data in SubjectManager for the following academic year: 2022-2023

Course director

Number of hours/semester

lectures: 14 hours

practices: 0 hours

seminars: 0 hours

total of: 14 hours

Subject data

  • Code of subject: OPF-SKI-T
  • 1 kredit
  • Pharmacy
  • Optional modul
  • spring
Prerequisites:

OPA-S1E-T completed

Course headcount limitations

min. 5 – max. 24

Topic

The aim of the course is to give the students a basic knowledge of chemical informatics. An overview of how computers have become the indispensable tools for chemical experiments, measurements, regulatory and performance evaluation tasks, and theoretical chemistry tests.
We cover the chemical sciences from used software, web resources, which we believe are most useful during academic years in chemical science student work and in preparing theses. Students can learn the basics of molecular modelling, the use of databases available in the University (ScienceDirect, PubMed, SciFinder ...), the general steps of the search.

Lectures

  • 1. Introduction. What is needed for a good thesis? The basics. - Dr. Kulcsár Győző Kornél
  • 2. Options in MS Word word processor, bibliography management, formatting basics - Dr. Kulcsár Győző Kornél
  • 3. Finding sources, simple database managers (bibliography, citation, etc.) in chemistry. - Dr. Kulcsár Győző Kornél
  • 4. Bibliography management applications - Dr. Kulcsár Győző Kornél
  • 5. Overview of chemical databases - Dr. Kulcsár Győző Kornél
  • 6. Use of chemical databases for pharmacy students - Dr. Kulcsár Győző Kornél
  • 7. Introduction to molecular modelling software - Dr. Kulcsár Győző Kornél
  • 8. Molecular modelling - structure basics - Dr. Kulcsár Győző Kornél
  • 9. Molecular modelling - structure optimisation - Dr. Kulcsár Győző Kornél
  • 10. Molecular modelling - interactions between molecules and their environment - Dr. Kulcsár Győző Kornél
  • 11. Molecular modelling - interactions between molecules - Dr. Kulcsár Győző Kornél
  • 12. Molecular modelling - applied modelling in drug discovery - Dr. Kulcsár Győző Kornél
  • 13. Application of vector plotter. Preparation of scientific, chemical drawings and flow diagrams. Photography and video in chemistry, basic image processing. - Dr. Kulcsár Győző Kornél
  • 14. Semester end, presentation of student results, evaluation - Dr. Kulcsár Győző Kornél

Practices

Seminars

Reading material

Obligatory literature

Literature developed by the Department

The worksheets will be handed on the seminars.

Notes

Recommended literature

https://docs.chemaxon.com/display/docs/MarvinSketch+User%27s+Guide
http://www.cambridgesoft.com/support/DesktopSupport/Documentation/Manuals/files/chemdraw_9_english.pdf

Conditions for acceptance of the semester

Maximum of 25 % absence allowed

Mid-term exams

Acknowledgement of the course is in accord with the Code of Studies and Examinations. Participation in the lectures is obligatory. Maximum three absences can be accepted.

Making up for missed classes

There is no opportunity to make up missed classes.

Exam topics/questions

Written test covering the topics of the lectures.

Examiners

Instructor / tutor of practices and seminars

Rólunk