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DM840: Algorithms in Cheminformatics (10 ECTS)

STADS: 15018101

Level
Master's level course

Teaching period
The course is offered in the autumn semester.

Teacher responsible
Email: daniel@imada.sdu.dk

Timetable
Group Type Day Time Classroom Weeks Comment
Common I Monday 14-16 IMADA semi 18
Common I Monday 12-14 IMADA semi 19
Common I Tuesday 08-10 IMADA semi 16
Common I Wednesday 10-12 IMADA semi 5-6,10-11,13,16,18-20
Common I Wednesday 10-12 U142 14
Common I Wednesday 10-12 U147 15 DM840
Common I Thursday 16-18 IMADA semi 5,10,13,16-17,19-20
Common I Thursday 16-18 U14 6,9,11,14
Common I Thursday 16-18 U10 15 DM840 DM
Common I Friday 08-10 IMADA semi 5-6,10-11,13,17-18,20-21
Common I Friday 08-10 U10 9 DM
Common I Friday 08-10 U142 14
Common I Friday 08-10 U11 15 DM840 DM
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Comment:
Ubegrænset deltagerantal.

Prerequisites:
None

Academic preconditions:
DM553 Complexity and Computability, and DM554 Linear and integer programming should be known.

Course introduction
Cheminformatics (or Chemoinformatics) is a field of research that
combines methods from computer science and chemistry with the aim of
solving chemical problems efficiently. The course will provide the
necessary theoretical background and algorithms to solve such
problems. The participants will learn how to apply the methods in
order to study complex interactions in chemical and biological systems
and to discover new emerging properties arising from the systemic
viewpoint.

Expected learning outcome
At the end of the course the student should be able to

  • apply and explain methods, models, and algorithmic ideas covered in the course,
  • formulate the above in precise language and notation,
  • implement algorithms and data structures from the course,
  • describe the implementation and experimental work done in clear and precise language, and in a structured fashion.
Subject overview
  • Representation of Molecular Structures
  • Structure Descriptors
  • Graph Isomorphism
  • Combinatorial Structures
  • Pólya's Counting Theory
  • Artificial Chemistries
  • Graph Grammars
  • Stoichiometric Models
  • Metabolic Networks and Metabolic Pathways
  • Flux Balance Analysis
  • Organization Theory
  • Petrinets
Literature
    Meddeles ved kursets start.


Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
Mandatory assignments. Evaluated internal by the teacher on a pass/fail basis.

Assessment and marking:
  1. Oral exam. Evaluated by external censorship by the Danish 7-mark scale (10 ECTS).
Expected working hours
The teaching method is based on three phase model.
Intro phase: 42 hours
Skills training phase: 28 hours, hereof:
 - Tutorials: 28 hours

Educational activities

Language
This course is taught in Danish or English, depending on the lecturer. However, if international students participate, the teaching language will always be English.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.