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BindingDB_​Compound2Targets

Workflow: Compound2TargetsDescription: This workflow starts with a compound structure anddesired similarity cutoff values, entered in separate nodes. Then, thestructure is convered to SMILES string which is then queried againstthe BindingDB RESTful API service. The resulting hits in XML formatare read, processed, and parsed for individual entities. Separatecolumns are created in the output for compound structure, Tanimotosimilarity, monomerID, protein target, affinity types, and affinity values. The collected results are stored in a table.Get Known Targetsof my CompoundDraw StructureSimilarity ThresholdGet Targetsby Compound Interactive Table MarvinSketch Double Input Workflow: Compound2TargetsDescription: This workflow starts with a compound structure anddesired similarity cutoff values, entered in separate nodes. Then, thestructure is convered to SMILES string which is then queried againstthe BindingDB RESTful API service. The resulting hits in XML formatare read, processed, and parsed for individual entities. Separatecolumns are created in the output for compound structure, Tanimotosimilarity, monomerID, protein target, affinity types, and affinity values. The collected results are stored in a table.Get Known Targetsof my CompoundDraw StructureSimilarity ThresholdGet Targetsby Compound Interactive Table MarvinSketch Double Input

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