1146-1-qtz2x-MeilerLabBCL_GC4_Task1a_Protocol_PosePrediction.txt

Name

BCL::MolAlign

Software

BCL v3.5, corina v4.1.0

System Preparation Parameters

Molecules prepared as in "BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping" (in review).

System Preparation Method

Molecules prepared as in "BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping" (in review).

Pose Prediction Parameters

Best pose predicted from the best BCL::MolAlign property distance score

Pose Prediction Method

Crystallographic protein-ligand complexes of BACE-1 with inhibitors were obtained from the PDB. Ligands were clustered according to chemical descriptors as reported in doi: 10.1007/s10822-016-9895-2 and doi: 10.1007/s10822-015-9893-9. Target compounds were assigned a cluster based on chemical similarity, and we implemented BCL::MolAlign to structurally align target compounds to template scaffolds within their clusters.

Answer 1

Yes

Answer 2

No