_20_BindingDB_large_download
This directory contains 10 workflows.
BDBBuilder
Workflow: BDBBuilder. Purpose: Workflow that processes the BDBOriginal Table, generates molecular descriptors and CDK and RDKit fingerprints, and creates a […]
BDBBuilderFast
Workflow: BDBBuilderFast. Purpose: Workflow that processes the BDBOriginal Table, generates RDKit fingerprints, and creates a KNIME Table for use by other […]
BindingDB_ClusteredData
Workflow using fingerprint similarity to cluster data and select compounds for reduced reference set. Makes table for use in FMCT batch workflow
BindingDB_Compound2Targets
Workflow: Compound2Targets. Description: This workflow starts with a compound structure and desired similarity cutoff values, entered in separate nodes. […]
BindingDB_FMCT-Fingerprint
Workflow: FMCT - Fingerprint. Purpose: This workflow suggests what protein Target(s) your Compound of interest is likely to bind, based on what Targets are […]
BindingDB_FMCT-Fingerprint,batch
Workflow: FMCT - Fingerprint, batch. Purpose: This workflow suggests what protein Target(s) your Compound batch of interest is likely to bind, based on what […]
BindingDB_FMCT-MCS
Workflow: FMCT - MCS. Purpose: This workflow suggests what protein Target(s) your Compound of interest is likely to bind, based on what Targets are bound by […]
BindingDB_Target2Compounds
Workflow: Target2Compounds. Description: This workflow starts with a UNIPROT and desired affinity cutoff values, entered into seperate nodes. Then, a […]