search

TACC / autodock-vina-app

1 stars 5 forks source link

Increase number of nodes for HTSC library #6

Open wjallen opened 1 year ago

wjallen commented 1 year ago
Ligand library Processors/node Nodes # ligands Run time
ZINC-fragments 32 1 546,002 22 hrs*
Enamine-PC 32 1 84,359 ~7.5 hrs#
Enamine-AC 32 3 876,985 ~26 hrs*
Enamine-HTSC 32 10 3,467,770 ~40 hrs^

*search volume 14x12x18

search volume 14x14x18

^search volume 9x12x16