Workflow Type: Galaxy

Protein target prediction of a bioactive ligand with Align-it and ePharmaLib

Associated Tutorial

This workflows is part of the tutorial Protein target prediction of a bioactive ligand with Align-it and ePharmaLib, available in the GTN

Thanks to...

Workflow Author(s): Aurélien F. A. Moumbock, Albert-Ludwigs-Universität Freiburg

Tutorial Author(s): Aurélien F. A. Moumbock, Simon Bray

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Inputs

ID Name Description Type
Pharmacophore library Pharmacophore library n/a
  • File
Query ligand Query ligand n/a
  • File

Steps

ID Name Description
2 Ligand ionization state generation toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/3.1.1+galaxy1
3 Splitting ePharmaLib into individual pharmacophores toolshed.g2.bx.psu.edu/repos/bgruening/split_file_to_collection/split_file_to_collection/0.5.0
4 Low-energy ligand conformer search toolshed.g2.bx.psu.edu/repos/bgruening/rdconf/rdconf/2020.03.4+galaxy0
5 Pharmacophore alignment toolshed.g2.bx.psu.edu/repos/bgruening/align_it/ctb_alignit/1.0.4+galaxy0
6 Concatenating the pharmacophore alignment scores toolshed.g2.bx.psu.edu/repos/bgruening/text_processing/tp_cat/0.1.1
7 Ranking the predicted protein targets according to the Tversky index (10th column) sort1

Outputs

ID Name Description Type
_anonymous_output_1 _anonymous_output_1 n/a
  • File
_anonymous_output_2 _anonymous_output_2 n/a
  • File
_anonymous_output_3 _anonymous_output_3 n/a
  • File
_anonymous_output_4 _anonymous_output_4 n/a
  • File
_anonymous_output_5 _anonymous_output_5 n/a
  • File
_anonymous_output_6 _anonymous_output_6 n/a
  • File
_anonymous_output_7 _anonymous_output_7 n/a
  • File
_anonymous_output_8 _anonymous_output_8 n/a
  • File

Version History

1.0 (earliest) Created 2nd Jun 2025 at 11:04 by GTN Bot

Added/updated 4 files


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Created: 2nd Jun 2025 at 11:04

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