tr4ys-PosePredictionProtocol.txt

Name

PDEF

Software

POSIT v3.2.0.2

System Preparation Parameters

spruce prep -d pub_pdb -o prepped --design-ref CATS-SO4-STRUCTURE-D3R-GC3_AS__apo__SO4_S.oeb.gz --transform --split-covalent; spruce receptor --dir=prepped

System Preparation Method

spruce v0.7.2

Pose Prediction Parameters

posit -num_poses 1 -min_probablity 0.0 -allowed_clashes allclashes -receptor receptor.lst (60 public) -in CatS_pose_ligands_revised.smi

Pose Prediction Method

POSIT - the score generated is a probablity the pose is good/correct so scoring goes from zero to one (0 to 1) with one being the best score.

Answer 1

Yes

Answer 2

No