NodeLigand-based Pharmacophore Creator

Manipulator

The Ligand-based Pharmacophore Creator node generates ligand-based pharmacophores from a list of given ligands.

Input Ports

  1. Port Type: Data
    Table containing training-set molecules and possibly test-set and/or ignored-set molecules. If no column is present specifying the type of set, molecules are included in the training-set per default behaviour
  2. Port Type: Data
    Table containing one pharmacophore to be used as bias. In case this table contains multiple pharmacophores, the last one is used. If separation per cluster is activated, this table also needs to contain cluster information. For each cluster, the last pharmacophore in the input table with the respective Cluster ID is then used. In case there is no pharmacophore with the according Cluster ID for a specific sufficiently large molecule cluster, no bias is set

Output Ports

  1. Port Type: Data
    Table containing the pharmacophore model(s)
  2. Port Type: Data
    Table containing the input training and test set molecules in aligned state