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Library design workshop

Bioisostere and R-group enumeration using custom or predefined isosteres and libraries.
Reaction-Based Enumeration to rapidly generate idea molecules with significant diversity and high probability of being synthesizable.

[Requires: - Macromodel]

J.Med.Chem. 2016, 59, 7677-7682
J.Med.Chem. 2018, 61, 4851-4859

Enumerate a larger library based on other bioisosters of interestNo need to select the attachment point againThe Functional group set can be extended to generate a larger library Library design workshop: Bioisostere and R-group enumeration using custom or predefined isosteres and libraries.Reaction-Based Enumeration to rapidly generate idea molecules with significant diversity and high probability of being synthesizable.[Requires: - Macromodel]J.Med.Chem. 2016, 59, 7677-7682J.Med.Chem. 2018, 61, 4851-4859 Available optionsTozasertibPublicationcompounds Thioether-2, amination-1only 100 products2D viewRemove theCyclopropylcarboxamide MoietyInspect the results 2D view Systematic output6 publication compounds out of the 9are foundPublication structureRN-18Functional groupsHelpExtra options With immutable region Bioisostere replacementselection(hilight selection) Define the immutable coreinteractively Publication structurefound amongthe generated bioisosters r_group_creator.pyr_group_enumerateon a specific attachment point r_group_creator.py r_group_enumerate.pyHelpHelpCheck the attachment point atom numberand SMARTS definition2D Enumerated compoundsSelected bioisosters r_group_creator.pyLarger functional group set2DEnumeratedcompoundsr_group_enumerate NO2 Nitrogenatom number Bioisosterreplacementinspection Attachment point list the names of all available RDKit descriptors list the names of all available reactions print a table of reaction names along with descriptions and reagent classes Get Help Table Viewer Molecule Reader(to MAE) Molecule Reader(to MAE) MAE-to-Smiles Reaction BasedEnumeration Table Viewer KNIME-MaestroConnector Run Maestro Molecule Writer(from MAE) Export toLiveDesign Table Viewer Reference RowSplitter GenerateUnique Smiles GenerateUnique Smiles Molecule Reader(to MAE) Table Viewer Molecule Reader(to MAE) Molecule Reader(to MAE) Molecule Reader(to MAE) Table Viewer Get Help BioisostereReplacement Post processing MacroModelMinimization Table Viewer Export toLiveDesign KNIME-MaestroConnector GenerateUnique Smiles Reference RowSplitter Table Viewer ChemistryExternal Tool ChemistryExternal Tool Get Help Get Help Table Viewer Table Viewer Run Maestro MAE-to-Smiles Table Viewer HiLite Row Splitter ChemistryExternal Tool Molecule Reader(to MAE) MAE-to-Smiles Table Viewer ChemistryExternal Tool KNIME-MaestroConnector Chunk Loop Start Loop End BioisostereReplacement Table Viewer Table Row to Variable(deprecated) Column Filter Get Help Table Viewer Get Help Table Viewer Get Help Table Viewer Enumerate a larger library based on other bioisosters of interestNo need to select the attachment point againThe Functional group set can be extended to generate a larger library Library design workshop: Bioisostere and R-group enumeration using custom or predefined isosteres and libraries.Reaction-Based Enumeration to rapidly generate idea molecules with significant diversity and high probability of being synthesizable.[Requires: - Macromodel]J.Med.Chem. 2016, 59, 7677-7682J.Med.Chem. 2018, 61, 4851-4859 Available optionsTozasertibPublicationcompounds Thioether-2, amination-1only 100 products2D viewRemove theCyclopropylcarboxamide MoietyInspect the results 2D view Systematic output6 publication compounds out of the 9are foundPublication structureRN-18Functional groupsHelpExtra options With immutable region Bioisostere replacementselection(hilight selection) Define the immutable coreinteractively Publication structurefound amongthe generated bioisosters r_group_creator.pyr_group_enumerateon a specific attachment point r_group_creator.py r_group_enumerate.pyHelpHelpCheck the attachment point atom numberand SMARTS definition2D Enumerated compoundsSelected bioisosters r_group_creator.pyLarger functional group set2DEnumeratedcompoundsr_group_enumerate NO2 Nitrogenatom number Bioisosterreplacementinspection Attachment point list the names of all available RDKit descriptors list the names of all available reactions print a table of reaction names along with descriptions and reagent classes Get Help Table Viewer Molecule Reader(to MAE) Molecule Reader(to MAE) MAE-to-Smiles Reaction BasedEnumeration Table Viewer KNIME-MaestroConnector Run Maestro Molecule Writer(from MAE) Export toLiveDesign Table Viewer Reference RowSplitter GenerateUnique Smiles GenerateUnique Smiles Molecule Reader(to MAE) Table Viewer Molecule Reader(to MAE) Molecule Reader(to MAE) Molecule Reader(to MAE) Table Viewer Get Help BioisostereReplacement Post processing MacroModelMinimization Table Viewer Export toLiveDesign KNIME-MaestroConnector GenerateUnique Smiles Reference RowSplitter Table Viewer ChemistryExternal Tool ChemistryExternal Tool Get Help Get Help Table Viewer Table Viewer Run Maestro MAE-to-Smiles Table Viewer HiLite Row Splitter ChemistryExternal Tool Molecule Reader(to MAE) MAE-to-Smiles Table Viewer ChemistryExternal Tool KNIME-MaestroConnector Chunk Loop Start Loop End BioisostereReplacement Table Viewer Table Row to Variable(deprecated) Column Filter Get Help Table Viewer Get Help Table Viewer Get Help Table Viewer

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Created by: jcmozzic
Created at: 2018-02-26
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Library DesignMacroModel

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