Basics of Chemical Informatics

Daten

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

Thematik

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.

Vorlesungen

• 1. Introduction. What is needed for a good thesis? The basics. - Kulcsár Győző Kornél
• 2. Options in MS Word word processor, bibliography management, formatting basics - Kulcsár Győző Kornél
• 3. Finding sources, simple database managers (bibliography, citation, etc.) in chemistry. - Kulcsár Győző Kornél
• 4. Bibliography management applications - Kulcsár Győző Kornél
• 5. Overview of chemical databases - Kulcsár Győző Kornél
• 6. Use of chemical databases for pharmacy students - Kulcsár Győző Kornél
• 7. Introduction to molecular modelling software - Kulcsár Győző Kornél
• 8. Molecular modelling - structure basics - Kulcsár Győző Kornél
• 9. Molecular modelling - structure optimisation - Kulcsár Győző Kornél
• 10. Molecular modelling - interactions between molecules and their environment - Kulcsár Győző Kornél
• 11. Possible applications of artificial intelligence in the study of chemistry for the pharmacist. - Kulcsár Győző Kornél
• 12. Possible applications of artificial intelligence in the study of chemistry for the pharmacist. - Kulcsár Győző Kornél
• 13. Possible applications of artificial intelligence in the study of chemistry for the pharmacist. - Kulcsár Győző Kornél
• 14. Semester end, presentation of student results, evaluation - Kulcsár Győző Kornél

Praktika

Seminare

Materialien zum Aneignen des Lehrstoffes

Obligatorische Literatur

Vom Institut veröffentlichter Lehrstoff

The worksheets will be handed on the seminars.

Skript

Empfohlene Literatur

https://docs.chemaxon.com/display/docs/MarvinSketch+User%27s+Guide

http://www.cambridgesoft.com/support/DesktopSupport/Documentation/Manuals/files/chemdraw_9_english.pdf

Voraussetzung zum Absolvieren des Semesters

Participation in the lectures is obligatory. Maximum three absences can be accepted.

Semesteranforderungen

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.
Students are evaluated on the basis of a written test at the end of the semester.

Möglichkeiten zur Nachholung der Fehlzeiten

There is no opportunity to make up missed classes.

Prüfungsfragen

Written test covering the topics of the lectures.

Prüfer

Praktika, Seminarleiter/innen