Course code:
1235H		 Course name:
Basic Molecular Modelling and Cheminformatics

Academic year:

2012/2013.

Attendance requirements:

1201A + 1202A

ECTS:

8

Study level:

basic academic studies

Study program:

Chemistry: 4. year, winter semester, elective (1IP4H) course

Teacher:

Mario V. Zlatoviæ, Ph.D.
full professor, Faculty of Chemistry, Studentski trg 12-16, Beograd

Assistants:

—

Hours of instruction:

Weekly: four hours of lectures + four hours of labwork (4+0+4)

Goals:

This course covers most recent findings and computer tools in medicinal chemistry, bioinformatics and cheminformatics.

Outcome:

By successfully finishing this course, students will be prepared for work in modern R&D team in the fields of medicinal chemistry, chemistry of proteins, nanotechnologies etc. and capable to, based on adopted knowledge, make competent decisions about research directions. During the exercises students will learn to use the interface and corresponding modules form Schrödinger Suite 2012 (Schrödinger, LLC, 2012, http://www.schrodinger.com/)

Teaching methods:

Lectures, theoretical exercises, seminar works.

Extracurricular activities:

—

Coursebooks:

Main coursebooks:

  • Höltje, Sippl, Rognan, Folkers: Molecular Modeling: basic principles and applications, Wiley-VCH, 2003.

Supplementary coursebooks:

  • Current papers and additional material, manuals and examples from Schrödinger Suite 2012 (Schrödinger, LLC, 2012, http://www.schrodinger.com/)

Additional material:

—

  Course activities and grading method

Lectures:

5 points (4 hours a week)

Syllabus:

Molecular modeling, structure and modeling of proteins, structure based drug design, drug design based on pharmacophore, QSAR, synthesis and design of library, peptidomimetics, ADME properties and predictions, cheminformatics, general subjects.

Labwork:

10 points (4 hours a week)

Syllabus:

Geometry of molecules and stereochemistry, 3D analysis, Structure and modeling of proteins, Homology modeling, Molecular dynamic, Principles of rational drug design, Structure based drug design, Drug design based on pharmacophore, QSAR, Synthesis and design of library, Peptidomimetics, ADME properties and predictions, 3D database search, Development of physiologically active compounds.

Semester papers:

15 points

Colloquia:

20 points

Homework:

10 points

Written exam:

40 points