CryoXKit virtual screening set

Virtual screening dataset used in Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance. Modification of LIT-PCBA dataset. The dataset used for TRPV1 is available from Llanos et al.

Also included are 

run_bias.template.qsub

submit.sh

Together, these scripts provide examples of how to set-up and run screening density-guided simulations on a SLURM-based HPC cluster. Please note that this dataset does not include the structural density files associated with each receptor. These must be downloaded separately from the RCSB PDB (hyperlinks for each receptor may be found in SI Table 2 of the associated publication for this dataset).

Targets included:

ADRB2

ALDH1

FEN1

GBA

HSP90a

MAPK1

MTORC1

PKM2

VDR