The workshop "Quantum Chemistry for Drug Design: From Theory to Applications", which we organized at IOCB Prague, has just concluded. Leading academics and pharmaceutical industry practitioners came together to share their knowledge and insights.

Thanks to everybody who made it happen!

PM6-ML, our semiempirical quantum-mechanical #CompChem method with machine learning correction (see paper: pubs.acs.org/doi/10.1021/...), is now also available as an Atomic Simulation Environment (ASE) calculator.

github.com/Honza-R/PM6-...

I added the g-xTB #compchem method, just introduced by @grimmelab.bsky.social‬, to our protein-ligand interaction energy benchmarking. With an average error of less than 5% in the PLA 15 dataset, it is the most accurate semiempirical QM method to date (when ML is not considered).

Connecting #skating and #science - a photo of the ice we skated on Sunday (left) and the Mandelbrot set fractal (right)