Minimal Pose Prediction
Flare 2.0 revision 34140
Assumed pH 4.5
Ligands were read from smiles files with Flare, protonated to a pH of 4.5 and minimised with Flare. They were then docked to, 5QC1 accepting the best scoring docking pose according to Lead Finder VSscore.
default of fkcombu
Summed up above and in the ScoringProtocol text file.
no
Yes
Scoring with Flare
Flare 2.0 revision 34140
Quality Extra Precision
Max Poses 3
Pool Size 1
Population Size 1
Minimize Ligands before docking
Rotate amide bonds
Rotate ester Bonds
Rotate Conjugate bonds heuristically decide
5QC1 and all ligands were loaded into Flare. A docking grid based on the ligand of 5QC1 was retained. All crystal waters were kept in the docking box. The docking calculation was started with above parameters. The scoring was done based on the Lead Finder Virtual screen score and written to file. Ranking and energies were taken from the poses with the lowest LF VSscore.
no
no