This workflow leverages the ChEMBL database to obtain target profiles for different compound sets, focusing specifically on single-protein targets. It is designed for various applications, including on- and off-target deconvolution, data introspection, and biological profile determination.
To begin, you select the compound set for which you wish to construct a target profile. The workflow then verifies the presence of these compounds in the ChEMBL database, retrieving all concentration-response activities associated with single-protein targets. The activity types currently supported include: IC50, EC50, XC50, AC50, Ki, Kd, and potency. Using this data, a comprehensive target-ligand interaction matrix is generated. Each target-ligand activity identified is reported along with its data source, such as a reference to the original publication and DOI. Additionally, the workflow offers a user-adjustable activity threshold to help create an active targets profile specific to the compound set.
Currently, target profiles can be generated from the following compound sets:
1. A user-defined compound set
2. Structurally similar molecules of one (or a few) reference compound(s) (AKA reference compound nearest neighbors)
3. Compounds that interact with a reference target
To begin, you select the compound set for which you wish to construct a target profile. The workflow then verifies the presence of these compounds in the ChEMBL database, retrieving all concentration-response activities associated with single-protein targets. The activity types currently supported include: IC50, EC50, XC50, AC50, Ki, Kd, and potency. Using this data, a comprehensive target-ligand interaction matrix is generated. Each target-ligand activity identified is reported along with its data source, such as a reference to the original publication and DOI. Additionally, the workflow offers a user-adjustable activity threshold to help create an active targets profile specific to the compound set.
Currently, target profiles can be generated from the following compound sets:
1. A user-defined compound set
2. Structurally similar molecules of one (or a few) reference compound(s) (AKA reference compound nearest neighbors)
3. Compounds that interact with a reference target
