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Chemoinformatics in Drug Discovery - 27618 & 27828

Course Programme, Autumn 2013

In the autumn semester, CBS is offering a MSc/PhD course in Chemoinformatics in Drug Discovery. The course starts on September 4 and runs every Wednesday aftrrnoon from 13 to 17.

Lectures and exercises take place at the Center for Biological Sequence Analysis at the Technical University of Denmark, Lyngby building 210, databar 052.

Course Organizers: Irene Kouskoumvekaki   and   Olivier Taboureau

Please see below an overview of the course's content. Lecture slides, handouts and exercises will be upoaded on CampusNet before every lecture.




O Wednesday, September 4, 13:00 - 16:00

Introduction

13:00 - 13:30
Introduction to the course

13:30 - 14:15
Introduction to Chemoinformatics

14:30 - 15:30
Introduction to UNIX




O Wednesday, September 11, 13:15 - 17:00

Small molecule databases

13:15 - 14:00
Representation of molecular structures

14:15 - 15:00
Chemical databases and database searching

15:15 - 17:00
Exercise: Extraction of data from a large database and evaluation of structural similarity



O Wednesday, September 18, 13:15 - 17:00

Regression and classification methods

13:15 - 15:00
QSAR
Artificial Neural Networks
Decision Trees
Support Vector Machines
Performance evaluation
Overfitting
Cross-validation

15:15 - 17:00
Exercise: The art of cross-validation



O Wednesday, September 25, 13:15 - 17:00

Molecular descriptors

13:15 - 14:00
Molecular descriptors -1

14:15 - 15:00
Molecular descriptors -2

15:15 - 17:00
Exercise: Generation of descriptors



O Wednesday, October 2, 13:00 - 17:00

Mini-project 1

Software: MDM by molegro



O Wednesday, October 9, 13:15 - 17:00

Methods for data visualization and clustering

13:15 - 14:00
Principal Component Analysis

14:15 - 15:00
Self-Organizing Maps

15:15 - 17:00
Mini-project 1

Software: MDM by molegro




O Wednesday, October 16

(Autumn Holidays)

Peer-evaluation of reports




O Wednesday, October 23, 13:00 - 17:00

Virtual screening methods

13:00 - 13:45
Presentation and feedback on mini-project 1

14:00 - 14:30
Pharmacophore-based virtual screening

14:30 - 15:00
Docking

15:15 - 17:00
Exercise: Generation of a pharmacophore model




O Wednesday, October 30, 13:15 - 17:00

Prediction of ADMET properties

13:15 - 14:00
Pharmacokinetics

14:15 - 15:00
Toxicity

15:15 - 17:00
Exercise: Prediction of toxicity




O Wednesday, November 6, 13:15 - 17:00

Systems Chemical Biology

13:15 - 14:00
Pharmacological profiling of chemical compounds

14:15 - 15:00
Chemical-protein interaction networks and visualization tools

15:15 - 17:00
Exercise: Hands-on training on ChemProt and Cytoscape




O Wednesday, November 13, 13:15 - 17:00

Chemoinformatics in Food Research

13:15 - 14:00
Food toxicity

14:15 - 15:00
Elucidation of the effect of diet on health

15:15 - 17:00
Exercise: Using textmining for associating food and health effect




0 Wednesday, November 20, 13:00 - 17:00

Mini-project 2



0 Wednesday, November 27, 13:00 - 17:00

Mini-project 2



O Wednesday, December 4, 13:00 - 17:00

Poster presentations and course evaluation

13:00 - 16:30
Poster presentations

16:30 - 17:00
Course wrap-up and evaluation


O Thursday 19 & Friday 20 December

Oral Exam



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