Global vs local models?
The QSAR models are ‘global’ models of ADME properties, i.e. compounds used to build the model (training compounds) cover as wide a range of chemical diversity as possible. In contrast, local models are specific to one region of the chemical space. As a drug discovery project progresses, the chemistry under consideration often focuses on a small number of chemical series in which the molecules are structurally similar. Global models may lack the resolution required to distinguish between molecules with subtle differences and once in vitro data have been generated for a chemical series, the ability of the corresponding models to discriminate within the series should be tested. If a model is found to lack discrimination, it may be possible to develop a local model to improve resolution within this limited range of chemistry. Local models may be integrated within StarDrop (see “Can we use our own models in StarDrop?” below) and the Auto-Modeler module provides clients with the ability to
