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Chemoinformatics

1-week PhD course, 5 ECTS points, September 27 - October 1, 2004

Course programme
Course overview

The course objectives are to introduce participants to different chemoinformatics methods, provide examples on the use of chemoinformatics in modern drug research, and allow the participants to gain practical experience through exercises with representative methods used in chemoinformatics.

Chemoinformatics is a rather new discipline in science. It has been described as the application of informatics methods to solve chemical problems. Chemoinformatics focuses primarily on chemical information related to or derived from structural information. Thus, chemoinformatics covers areas such as design, organisation, management, retrieval, analysis and visualisation of chemical information.

In current drug research, the generation, manipulation, storage and retrieval of chemical structures and subsequent calculation of various properties, often related to their biological activity, have become extremely important both for existing compounds and for virtual compounds, i.e. compounds not yet synthesised.

During this course, we will introduce participants to various aspects of chemoinformatics and the application of chemoinformatics in drug research:
Molecular structures - Representation and manipulation of 2D and 3D molecular structures, including generation of 3D structures from 1D and 2D information and use of experimental 3D databases and virtual chemical libraries Molecular descriptors - Calculation of descriptors reflecting physical and chemical properties of the molecules, including fingerprints and methods used for evaluation of molecular similarity (or complementarity) and for selection of structurally diverse and representative subsets Properties - Calculation of physico-chemical properties such as solubility and partition coefficients, pharmacological properties such as absorption and distribution, and global properties such as oral bioavailability and "drug-likeness" Data analysis - Classification methods as well as methods for quantitative structure-property relationships, including multivariate statistics and neural network based methods Applications - Examples on applications of chemoinformatics in drug research, including virtual screening, chemical libraries in HTS, structure-activity relationships, and prediction of ADMET properties. In the practical exercises, the participants will work primarily with Internet based programs and databases. Some internal programs may also be used.

The course is a joint DFU/DTU course arranged by Professor Søren Brunak, Center for Biological Sequence Analysis, DTU and Associate Professor Flemming Steen Jørgensen (course director), Department of Medicinal Chemistry, DFU. The course takes place at DFU.

Lecture notes and selected scientific publications will be used. There will be no formal examination, but to complete the course satisfactorily participants need to take active part in the course. Participants who have completed the course satisfactorily will be granted a certificate.