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Align the query pharmacophores to the reference pharmacophore. This node computes the aligned query pharmacophore, the transformation matrix and Root-mean-square deviation (RMSD).
Algorithm:
- Find pairs probe and reference points that are same type and are not too far apart.
- Find biggest clique of pairs, using BronKerbosch clique detection algorithm .
- Calculate optimal translation and rotation using Kabsch algorithm for all the found cliques.
- Calculate RMSD and aligned pharmacophore based on points in each clique.
Options
Advanced Options
Popular Predecessors
- Pharmacophore from molecule18 %
- Table Row to Variable13 %
- RDKit Descriptor Calculation13 %
- Pharmacophores Viewer10 %
- Extract pharmacophore points8 %
- Row Filter8 %
- Pharmacophore5 %
Table Row to Variable3 %- Reference Row Filter3 %
- MarvinSketch3 %
- Fragment information3 %
- Similar fragments3 %
- Merge pharmacophore points3 %
- Concatenate3 %
- Duplicate Row Filter3 %
- RDKit Optimize Geometry3 %
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