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.
Requirements : 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)