BCL::MolAlign
BCL v3.5, corina v4.1.0
Molecules prepared as in "BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping" (in review).
Molecules prepared as in "BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping" (in review).
Best pose predicted from the best BCL::MolAlign property distance score
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.
Yes
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