Medicinal chemistry is a specialized, scientific discipline. Computational chemistry and structure-based drug design constitute important themes in the education of medicinal chemists. This problem-based task is associated with structure-based drug design lectures. It requires students to use computational techniques to investigate conformational properties of drug molecules and relate them to pharmacological activity. This article describes the design and implementation of the practical task (demonstration, conformational search setup, and the analysis of the results) and contains a detailed discussion of students' learning experiences and outcomes, and how these are used for further development of the teaching materials and practices.