Chemoinformatics in Drug Discovery - 27618 & 27828

Starting September 2, 2015, 5 points
Course Overview 2011
Course Overview 2012
Course Overview 2013
Course Overview 2014
Course Overview 2015

DTU's Studies Handbook about 27618
DTU's Studies Handbook about 27828

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In 2015, the course starts on September 2 and runs every Wednesday afternoon, from 13 to 17. Lectures and exercises take place at the Technical University of Denmark, Lyngby - (building 210, Databar 052).

Chemoinformatics is a relatively new field within natural sciences and medicinal research, and can be described as the use of informatics methods to illuminate and solve chemical problems. The aim of the course is to introduce the participants to various chemoinformatics methods, to show examples of the use of chemoinformatics in modern drug research, and to give the participants practical experience through hands-on chemoinformatics exercises.

The course will be taught in English and consists of lectures and computer exercises, where the participants will work with Internet-based programs, databases, and in-house and commercial programs. The participants will also make mini-projects, where different techniques are combined in a larger context.

Course Preparation:

Remote access to servers: Please follow this guide to setup your computer or databar account to access remote servers

  • 2D and 3D molecular structures
  • Molecular descriptors and fingerprints
  • Molecular similarity and diversity
  • Physical chemical properties (solubility and partition coefficients), pharmacological properties (absorption, distribution and toxicity), and global properties (oral bioavailability and drug-likeness)
  • Data analysis, classification methods, quantitative structure-property relationships
  • Applications of Chemoinformatics in drug research (chemical libraries, virtual screening, protein-ligand interactions, structure-activity relationships, prediction of pharmacological properties)
  • Chemogenomics and Systems Chemical Biology

Course Organizer:   Irene Kouskoumvekaki

Qualified Prerequisites: 27611 (Introduction to Bioinformatics), 27411 (Biological Data Analysis and Chemometrics) or 26426 (Introduction to Medicinal Chemistry)