Align pharmacophores

Predictor

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:

  1. Find pairs probe and reference points that are same type and are not too far apart.
  2. Find biggest clique of pairs, using BronKerbosch clique detection algorithm .
  3. Calculate optimal translation and rotation using Kabsch algorithm for all the found cliques.
  4. Calculate RMSD and aligned pharmacophore based on points in each clique.

Input Ports

  1. Type: Data The table with pharmacophores to be aligned.

Output Ports

  1. Type: Data Aligned pharmacophores with transformation matrix, RMSD, clique index and size of clique.
This node is not known to be contained in any workflow.

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Community Nodes > 3D-e-Chem > Pharmacophore

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