Course details


MPA-CHM FEKT MPA-CHM Acad. year 2022/2023 Summer semester 5 credits

Current academic year

The course is focused on obtaining an overview of data sets in chemoinformatics, molecular structure of drugs, molecular descriptors, properties of molecules, data analysis in chemoinformatics and good understanding of chemoinformatics applications in drug research.


Course coordinator

Language of instruction




Time span

  • 26 hrs lectures
  • 26 hrs pc labs




Subject specific learning outcomes and competences

A student who has met the objectives of the course will be able to:
- Define chemoinformatics and name the main areas of application within drug discovery.
- Interpret the most important formats used for describing molecular structures
- Describe the most widely used machine learning tools in chemoinformatics and the algorithms that they are based on.
- Understand the differences between linear and non-linear models, supervised and unsupervised machine-learning, clustering and classification.
- Argue on how to choose the appropriate computational tools for a given problem.
- Describe rational work flows for data mining and for preparing high quality data sets for modeling purposes.
- Interpret the output from and evaluate the performance of a given computational tool.
- Navigate and extract information from annotated chemical libraries.
- Construct and interpret drug-protein interaction networks.
- Plan, carry out and present computer exercises and mini-projects as team work.
- Be able to evaluate your own work and relevant scientific articles.
- Create scientific posters and present projects orally.

Learning objectives

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.

Prerequisite knowledge and skills

The generic knowledge on the Bachelor´s degree level is requested, namely in the area of molecular biology, biochemistry and bioinformatics.

Study literature

  • Walter Filgueira de Azevedo: Docking Screens for Drug Discovery(Methods in Molecular Biology), 2019, Humana, 978-1493997510
  • Engel, T., Gasteiger, J.: Chemoinformatics: Basic Concepts and Methods, 2018, Wiley, 978-3527331093
  • Barry A. Bunin et al.: Chemoinformatics: Theory, Practice and Products, 2007, Springer, 978-1402050008

Progress assessment

Requirements for completion of a course are elaborated by the lecturer responsible for the course every year; basically:
- obtaining at least 10 points (out of 12 as course-unit credit based on active presence in demonstration exercises),
- conductiong individual project and making its presentation in poster and oral form (at least 14 points out of 28 points),
- obtaining at least 30 points in final written exam (out of 60 points).

Teaching methods and criteria

Teaching methods depend on the type of course unit as specified in the article 7 of BUT Rules for Studies and Examinations. Techning methods include lectures and computer laboratories. Course is taking advantage of e-learning (Moodle) system. Students have to write a project/assignment during the course.

Controlled instruction

Delimitation of controlled teaching and its procedures are specified by a regulation issued by the lecturer responsible for the course and updated for every year (see Rozvrhové jednotky).
- obligatory computer-lab tutorial
- voluntary lecture

Course inclusion in study plans

  • Programme MITAI, field NBIO, any year of study, Elective
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