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Chemoinformatics in Drug Discovery - #27618/#27828

Course Programme, Autumn 2012

In the autumn semester, CBS is offering a MSc/PhD course in Chemoinformatics in Drug Discovery. The course starts on September 6 and runs every Thursday morning from 8 to 12.

Lectures and exercises take place at the Center for Biological Sequence Analysis at the Technical University of Denmark, building 210, auditorium 52, in Lyngby.

Course Organizers: Olivier Taboureau   and   Irene Kouskoumvekaki

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




O Thursday, September 6, 09:00 - 12:00

Introduction

09:00 - 09:30
Introduction to the course

09:30 - 10:30
Introduction to UNIX

10:45 - 12:00
Introduction to Chemoinformatics




O Thursday, September 13, 08:15 - 12:00

Small molecule databases

08:15 - 09:00
Representation of molecular structures

09:15 - 10:00
Chemical databases and database searching

10:15 - 12:00
Exercise: Extraction of data from a large database and evaluation of structural similarity



O Thursday, September 20, 08:15 - 12:00

Molecular descriptors

08:40 - 09:10
Molecular descriptors -1

09:20 - 10:00
Molecular descriptors -2

10:15 - 12:00
Exercise: Generation of descriptors



O Thursday, September 27, 08:15 - 12:00

Non-linear regression and classification methods

08:15 - 09:00
QSAR and Artificial Neural Networks

09:15 - 10:00
Decision Trees, Support Vector Machines and Genetic Algorithms

10:15 - 12:00
Exercise: The art of cross-validation



O Thursday, October 4, 08:15 - 12:00

Mini-project 1

Software: MDM by molegro



O Thursday, October 11, 08:15 - 12:00

Clustering methods

08:15 - 09:00
Principal Component Analysis

09:15 - 10:00
Self-Organizing Maps

10:15 - 12:00
Mini-project 1

Software: MDM by molegro




O Thursday, October 18

(Autumn Holidays)

Handing in of reports




O Thursday, October 25, 08:15 - 12:00

Virtual screening methods:

08:15 - 09:00
Pharmacophore-based virtual screening

09:15 - 10:00
Docking

10:15 - 10:45
Feedback on mini-project 1

10:45 - 12:00
Exercise: Generation of a pharmacophore model

Software: MOE by Chemical Computing Group



O Thursday, November 1, 08:15 - 12:00

Systems Chemical Biology

08:15 - 09:00
Pharmacological profiling of chemical compounds

09:15 - 10:00
Chemical-protein interaction networks and visualization tools

10:15 - 12:00
Exercise: ChemProt and Cytoscape




O Thursday, November 8, 08:15 - 12:00

Prediction of ADMET properties

08:15 - 09:00
Pharmacokinetics

09:15 - 10:00
Toxicity

10:15 - 12:00
Exercise: Prediction of cardiotoxicity

Software: MOE by Chemical Computing Group, MDM by molegro



O Thursday, November 15, 08:15 - 12:00

Textmining in Chemoinformatics

08:15 - 09:00
Text mining for drugs and chemical compounds

09:15 - 10:00
Case Study: Drug target identification using side effect similarity

10:15 - 12:00
Exercise: Exercise on textmining




0 Thursday, November 22, 08:15 - 12:00

Mini-project 2



0 Thursday, November 29, 08:15 - 12:00

Mini-project 2



O Thursday, December 6, 08:30 - 12:00

Poster presentations and course evaluation

08:30 - 11:15
Poster presentations

11:30 - 12:00
Course wrap-up and evaluation


O Thursday 13 & Friday 14 December

Oral Exam



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