Crash course in Chemoinformatics
The crash-course will take place on Monday, June 27, from 8:30 a.m. to 4:15 p.m.
|08:30-09:30||Lecture 1 (Dragos Horvath) : In Silico Drug Design|
|09:30-10:30||Lecture 2 (Gilles Marcou) : Introduction to data mining|
|10:50-12:00||Lecture 3 (Esther Kellenberger) : Structure-based ligand discovery : when structural bioinformatics meets chemoinformatics|
|12:00-13:30||Lunch break (Resto 32)|
|13:30-14:40||Tutorial (Gilles Marcou) : From chemical structures to outlier analysis
|15:00-16:10||Tutorial (Dragos Horvath, Esther Kellenberger, Gilles Marcou) : Docking|
Interactive Workshop with SeeSAR
Advanced 3D Modeling : LO, FBLD, Ph4 – and More
Marcus Gastreich (BioSolveIT Germany)
Beyond the obvious tasks, SeeSAR can also swiftly be used for more advanced tasks. In this workshop that addresses scenarios where the non-obvious is needed or where roads get bumpy : We shall use the tool to overcome hurdles, realize scenarios when NOT to trust the computer blindly, and hunt for good, well-fitting molecules. This for example refers to :
- My ∆G is far off. What now ?
- That docking does not work. How can I proceed ?
- I am in desperate need for another core here.
- But I need that interaction with that amino acid up there.
- The boss wants me to come up with fragments attached that explore this sub-pocket.
Using indexing techniques, pharmacophores in combination with SMARTS expressions, and several other functionalities, we will discuss remedies for such scenarios.
If time permits, we will also navigate through chemical spaces of multi-billion member sizes.
You will use your own computer ! Bring it along, and make sure you have :
- an up-to-date graphics driver installed (Windows, macos, Linux — whatever is fine)
- Our SeeSAR app installed : https://www.biosolveit.de/download/#product=SeeSAR
- A license file (Download here).