LFU:online

Students learn to apply chemoinformatics methods for modeling molecules and materials. There is a strong focus on real-world applications such as drug design. Therefore, several ways of storing, retrieving and in-silico manipulation of molecules are discussed and concepts of molecular similarity based on structure and molecular descriptors are introduced. Furthermore, artificial intelligence methods such as random forests, neural networks, clustering and support vector machines are explained and applied in the context of molecular activity. Finally, searching for active compounds in huge chemical spaces by virtual screening is demonstrated.

In the course of the lecture a voluntary hands-on workshop is carried out. Therefore, the students are given an introduction to python in the interactive jupyter-notebook environment. Students will be able to apply basic chemoinformatics tasks and machine learning problems on their own computer.

Chemoinformatics, drug design, molecular descriptors, chemical similarity, virtual screening, machine learning, artificial intelligence, chemical spaces, clustering

lecture

written

Will be discussed in the first lesson.

Friday morning from 09:00 to 12:15.