Zauberkugel
3.0 (earliest)

1.0 (latest)

3.0 (earliest)

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Workflow Type: Galaxy

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

Associated Tutorial

This workflows is part of the tutorial Zauberkugel, available in the GTN

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

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

SEEK ID: https://dev.workflowhub.eu/workflows/1082?version=1

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

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

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