Day 1.
Participant will acquire knowledge about databases and learn how to effectively search these resources to find the necessary information. Additionally, they will be introduced to two important types of chemometric analysis, namely Hierarchical Cluster Analysis (HCA) and Principal Component Analysis (PCA). These advanced techniques will enable them to analyze large datasets and present results graphically.
Morning session:
- Introduction to machine learning methods in safety assessment of chemicals
- Databases and data FAIRnes
- Overview of database structure, search methods, types of information,
- Examples of databases (PubChem, ChemSpider)
Afternoon session:
- Description of a chemical structure and molecular descriptors
- Introduction of descriptor’s group
- Practical exercises – calculation of Lipinski descriptors and 2D descriptors using RDiK pakage
- Similarity analysis: Introduction to PCA and practical exercises
- Similarity analysis: Introduction to HCA and practical exercises