Structure-activity Relations in Bioactive Molecules

COURSE CURRICULUM

1.

Course title

Structure-activity Relations in Bioactive Molecules

2.

Code

HМ-660

3.

Study curriculum

All chemistry study programs

4.

Organizer of the curriculum (institute, department)

Institute of chemistry, PMF, UKIM

5.

Degree (BSc, MSc, PhD)

BSc

6.

Academic year/semester

III/VI

7.

ECTS points

4

8.

Lecturer

Dr. Igor Kuzmanovski, Professor

9.

Prerequisites

Mathematical Methods in Chemistry

10.

Course objectives (competences):
To acquaint students with the basics of graph theory, predicting the properties of substances, as well as with some of the basic methods for modeling the relationships between the structure of substances and their properties.

11.

Course content:
Representation and manipulation of two-dimensional molecular structures (basics of graph theory, graph theory in chemistry, matrix representation of graphs, chemical graph invariants, isomorphism, automorphism); Molecular descriptors (constitutional descriptors, physicochemical descriptors, topological indices, descriptors based on 2D "fingerprints" of molecules, three-dimensional descriptors, analysis of calculated descriptors); Modeling (quantitative structure-activity relationship (QSAR) modeling using multivariable linear regression, design of the QSAR experiment, characteristic vector regression, partial least squares regression, selection of a representative data set); Virtual viewing of substance property similarity (data visualization, data clustering, nonlinear mapping, discriminant analysis, artificial neural networks).

12.

Teaching methods: lectures, laboratory classes

13.

Total available time

120 hours

14.

Time distribution

2+1 hours/week (lectures 30 hours, problem solving 15 hours)

15.

Teaching methods distribution

15.1.

Teaching - lectures

30 hours

15.2.

Practicals (laboratory, problem solving), seminars, team work

15 hours

16.

Other activities

16.1.

Projects

30 hours

16.2.

Independent work

15 hours

16.3.

Homework

30 hours

17.

Grading methods

17.1.

Tests

70 points

17.2.

Seminars/projects (written/oral presentation)

10 points

17.3.

Activity

20 points

18.

Grading scale (points/mark)

< 50 points

5 (five) (F)

51 to 60 points

6 (six) (E)

61 to 70 points

7 (seven) (D)

71 to 80 points

8 (eight) (C)

81 to 90 points

9 (nine) (B)

91 to 100 points

10 (ten) (A)

19.

Criteria for taking the final exam

Finished laboratory practicals and attending lectures

20.

Course language

Macedonian

21.

Teaching quality control

Anonymus surveys for course quality and student suggestions

22.

Literature

22.1.

Compulsory

No.

Author

Title

Publisher

Year

1.

Andrew R. Leach, V.J. Gillet

An Introduction to Chemoinformatics

Kluwer Academic Publishers

2003

2.

Johann Gasteiger, Thomas Engel (eds.)

Chemoinformatics

Wiley-WCH, Weinheim

2003

3.

22.2.

Additional

No.

Author

Title

Publisher

Year

1.

2.

3.

4.