e7e0p-PosePredictionProtocol.txt

Name

FPRI

Software

POSIT v3.2.0.2; SZYBKI v1.9.0.3; SMZAP 1.2.1.4

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
omega2 -in CatS_pose_ligands_revised.smi -out CatS_pose_ligands_revised_conf.oeb.gz -maxConfRange 200,800 -rangeIncrement 8

System Preparation Method

spruce v0.7.2, omega2 v2.5.1.4

Pose Prediction Parameters

Orion pose prediction FLOE engine

Pose Prediction Method

POSIT with energy optimization and scoring of poses

Answer 1

Yes

Answer 2

No