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Back to the Roots: Graph Algorithms for Small Molecules
This seminar explores fundamental graph-based algorithms underlying modern cheminformatics, including molecular graph matching, ring perception, molecular descriptors, fingerprints, fragmentation, and conformer generation. Students will study selected seminal papers to understand the theoretical foundations and algorithmic concepts behind these methods and gain hands-on experience by implementing and applying them to molecular data. Through two presentations, students will first introduce their chosen method and later present and critically discuss their implementation, results, and practical insights. The seminar aims to bridge chemical graph theory, algorithmic thinking, and practical cheminformatics while developing skills in scientific reading, implementation, analysis, and communication
Prerequisits:
The course has no formal prerequisites for participation. However, participants should have prior knowledge from the following courses in order to participate successfully, as we assume familiarity with the relevant content and build upon it. Consequently, we will prioritize students, who successful participated in these courses:
- Algorithms and Data Structures (core lecture)
- Programming
- Open-Source Software and Libraries for Data Driven Drug Design
Registration:
If you wish to register send an email to Stefanie Wessinger (stefanie.wessinger@uni-saarland.de) along with your name, matriculation number, and a list of passed courses (e.g., in form of your transcript).
Requirements for Passing:
To pass this course, you have to fulfil all following requirements:
- Attendance at the kick-off event and all talks
- Submission of code and slides in time for the given deadlines
- Pass both talks
Dates:
Kick-off event: 19.10.2027 12:15-14:00, building E2.1 room 416
Presentations block 1: Nov. 16, Nov. 23, Nov 30 at 12:15-14:00, building E2.1 room 416
Presentations block 1: Jan. 11, Jan. 25, Feb. 1 at 12:15-14:00, building E2.1 room 416
All dates can also be found in the calendar.
Grade:
20% participation + 40% talk 1 + 40% talk 2