Lecture
CCLS Seminar Matthijs Hakkennes
- Date
- Monday 17 April 2023
- Time
- Location
- Snellius
Niels Bohrweg 1
Leiden - Room
- 402
MetalDock: an open software docking tool for easy and reproducible docking of organometallic compounds
Despite the potential of organometallic compounds as therapeutics, the lack of computational tools available for high throughput screening has been a limiting factor. To address this challenge, we introduce MetalDock, an open software docking tool for docking organometallic compounds. Our tool combines the AutoDock docking engine with three quantum software packages and automates the docking procedure of these compounds. We used a Monte Carlo sampling scheme to obtain the missing Lennard Jones parameters for 12 metal atom types, and exhibit that these parameters are exceptionally well transferable. Our results show that the poses obtained by MetalDock are highly accurate and often generate poses within the experimental uncertainty of the data. Three different compelling case studies are also presented which demonstrate the versatility of MetalDock in successfully docking any organometallic compound to any biomolecule.
The seminar will be followed by drinks and nibbles in the FooBar. There will be general annoucements concering collaboration and network events.