Selection of chemicals for strategic testing
ChemPick makes it possible to visualize and compare chemical inventories in multidimensional descriptor space including 2D and 3D molecular parameters. The system can categorize chemicals on the basis of their reactivity, solubility, toxicity, etc., using mechanistically relevant descriptors. Probabilistic assessment of model applicability domain and domains with high biological activity is provided. One of the most important features of the system is that it can be used to select chemicals for strategic testing. The chemical selection from an inventory could be oriented either to expand the structural domain of a training set or to QSAR model validation purpose.