Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.
which could be not convenient for HTVS. For example, I have 1 protein and 10000 ligands, thus I should create 10000 folders and each folder has the same protein (or symlink?).
A convenient interface that allows docking a list of one target with many ligands (or 1 ligand with many targets, for reverse docking) is better, in my opinion.
The current version requires: