1479-2-7tek5-LigandScoringProtocol.txt

Name

Scoring with Flare

Software

Flare 2.0 revision 34140

Parameters

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

Method

BACE-1 and all ligands were loaded into Flare. A docking grid based on the ligand of BACE-1 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.

Answer 1

no

Answer 2

no