Michael K. Gilson

Add BindingDB Data?

1

How about creating a BindingDB dataset, or a BindingDB-minus-ChEMBL dataset? The BindingDB protein-ligand dataset includes the relevant data from ChEMBL, but also hundreds of thousands of measured protein-ligand binding data...

A few typos and questions

2

Great paper! Here are a few items for your consideration... page 20, 5 lines above section 7: practise-->practice page 22, second bullet: cyro-->cryo page 22, first bullet in Affinity data...

Puzzled by atom-based masking of energies

1

I want to decompose the energies of a system by atom, but am puzzled by the outputs. I'm using commands of the form energy test1 @2 out test1.txt energy test2...