Chemoinformatics

Course code: BIL307

Course title: Chemoinformatics

General information

Study programme: Undergraduate study “Biotechnology Drug research”

Status: Required/Elective

ECTS system: 3

Course objectives

Course description

Introduction: Computer representation of chemical data. Relational data bases, chemical data bases, PubChem as an example of chemical data base. Modesi: 2D molecular structures. 3D molecular structures. Graph theoretical models. Molecular descriptors and pharmacophores. Numerical processing: Eigenanalysis and cluster analysis. Construction of quantitative model for predicting the properties of molecules. Application: Software packages for drawing, visualization and modelling of chemical structures. Analysis of large data sets generated by high throughput technologies. Drug design in silico.

Learning outcomes