Data management in Medicinal Chemistry workflow
1.0

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Workflow Type: Galaxy

Workflow includes data import, format conversion and some basic medicinal chemistry analyses.

Associated Tutorial

This workflows is part of the tutorial Data management in Medicinal Chemistry workflow, available in the GTN

Tutorial Author(s): Julia Jakiela, Katarzyna Kamieniecka, Krzysztof Poterlowicz

Workflow Author(s): Julia Jakiela

Funder(s): DASH UK

SEEK ID: https://dev.workflowhub.eu/workflows/1066?version=1

ID	Name	Description	Type
Benzenesulfonyl chloride	#main/Benzenesulfonyl chloride	First input molecule	File
Ethylamine	#main/Ethylamine	Second input molecule	File

ID	Name	Description
2	Compound conversion	toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy0
3	Search ChEMBL database	toolshed.g2.bx.psu.edu/repos/bgruening/chembl/chembl/0.10.1+galaxy4
4	Search ChEMBL database	toolshed.g2.bx.psu.edu/repos/bgruening/chembl/chembl/0.10.1+galaxy4
5	Compound conversion	toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_compound_convert/openbabel_compound_convert/3.1.1+galaxy0
6	Reaction maker	toolshed.g2.bx.psu.edu/repos/bgruening/ctb_im_rxn_maker/ctb_im_rxn_maker/1.1.4+galaxy0
7	Visualisation	toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_svg_depiction/openbabel_svg_depiction/3.1.1+galaxy0
8	Drug-likeness	toolshed.g2.bx.psu.edu/repos/bgruening/qed/ctb_silicos_qed/2021.03.4+galaxy0

ID	Name	Description	Type
Benzenesulfonyl chloride SDF	#main/Benzenesulfonyl chloride SDF	n/a	File
Drug-likeness of product molecule	#main/Drug-likeness of product molecule	n/a	File
Ethylamine SDF	#main/Ethylamine SDF	n/a	File
Lipinski substructures from ChEMBL database	#main/Lipinski substructures from ChEMBL database	n/a	File
Reaction maker logfile	#main/Reaction maker logfile	n/a	File
Reaction product	#main/Reaction product	n/a	File
Substructures from ChEMBL database	#main/Substructures from ChEMBL database	n/a	File
Visualisation of reaction product	#main/Visualisation of reaction product	n/a	File