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BindingDB_​FMCT-MCS

Workflow: FMCT - MCSPurpose: This workflow suggests what protein Target(s) your Compound of interest is likely to bind,based on what Targets are bound by similar Compounds in BindingDB.Instructions: Double-click on the MarvinSketch “Input Compound” node and use the resultingwindow to draw, paste or open a file with your small molecule of interest. Double-click on the TableReader "Read fingerprint data" node and select the KNIME data table generated with the BDBBuilderworkflow. Optionally, modify the green “Similarity Threshold” and “Affinity Cutoff” nodes with desiredvalues. Finally, right click the MarvinVew “Predict Targets of my Compound” node and select “Executeand Open Views”. When the run is complete, the green light will turn on below this node. Right-clickon it and choose “View: MarvinView” to see the table of similar Compounds, their similarities to yourCompound, and their associated Targets. If you found too many results, you may want to use a higher(more stringent) compound similarity threshold; or vice versa.This workflow computes maximum common substructures of your Compound and compares it tothose in BindingDB. It selects Compounds that are similar to your Compound, based on the SimilarityThreshold, and checks whether they bind a Target with an affinity exceeding (tighter binding) theselected Affinity Cutoff. Those Compounds meeting both criteria are displayed, along with theirassociated Targets and binding affinities. Similarity ThresholdAffinity CutoffRead fingerprintdataInput CompoundDouble Input (legacy)(deprecated) Double Input (legacy)(deprecated) MarvinView Table Reader MarvinSketch MCS Comparisons Workflow: FMCT - MCSPurpose: This workflow suggests what protein Target(s) your Compound of interest is likely to bind,based on what Targets are bound by similar Compounds in BindingDB.Instructions: Double-click on the MarvinSketch “Input Compound” node and use the resultingwindow to draw, paste or open a file with your small molecule of interest. Double-click on the TableReader "Read fingerprint data" node and select the KNIME data table generated with the BDBBuilderworkflow. Optionally, modify the green “Similarity Threshold” and “Affinity Cutoff” nodes with desiredvalues. Finally, right click the MarvinVew “Predict Targets of my Compound” node and select “Executeand Open Views”. When the run is complete, the green light will turn on below this node. Right-clickon it and choose “View: MarvinView” to see the table of similar Compounds, their similarities to yourCompound, and their associated Targets. If you found too many results, you may want to use a higher(more stringent) compound similarity threshold; or vice versa.This workflow computes maximum common substructures of your Compound and compares it tothose in BindingDB. It selects Compounds that are similar to your Compound, based on the SimilarityThreshold, and checks whether they bind a Target with an affinity exceeding (tighter binding) theselected Affinity Cutoff. Those Compounds meeting both criteria are displayed, along with theirassociated Targets and binding affinities. Similarity ThresholdAffinity CutoffRead fingerprintdataInput CompoundDouble Input (legacy)(deprecated) Double Input (legacy)(deprecated) MarvinView Table Reader MarvinSketch MCS Comparisons

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: Preferred Customer
Created at: 2014-08-28
On NodePit since: 2019-07-12
Last update: 2024-04-24
Created with KNIME version: v3.7.1

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