You can call the modern trend towards digital formulation methodologies many things:Materials Informatics, Chemical Informatics, Materials Genomics, AI Formulation, Smart Formulation, Chemical Data Mining, Digital Transformation. Whatever you call it, you need a lot of data to link together the complex aspects of a formulation.
It is now well-known that just generating a lot of data via "High Throughput" (HT) techniques is a hopeless waste of resource. But smart use of HT, driven by reasonable hypotheses, is a powerful and efficient methodology. Many HSPiP users take the rich capability of HSP to map onto many solubility, compatibility, stability, permeability, drug delivery performance characteristics. This is because at the heart of many such phenomena the formulation hypothesis (confirmed by experiments) is that HSP Distance, usually combined with MVol (an intrinsic part of HSP theory), is of crucial importance.
When you add in the powerful extra predictive power of Y-MB with things such as vapour pressures or LogP, HSPiP is even more informative.
For one-off projects, the QSAR tool in HSPiP does a great job. But for many organisations, it's big data that appeals to them. The File Convert tool that uses Y-MB to find parameters for 10's, 100's or 1000's of molecules lets you create the large datasets required.
For those who want cross-platform capability then accessing the core HSPiP tools via the Command Line Interface (CLI) provides the ultimate power.
When we first wrote HSPiP we saw it as an excellent hands-on tool for a user to be able to formulate more rationally. As the demand for Digitalisation expanded, so we expanded the capabilities of HSPiP. Today it is being used on a corporate servers around the world in CLI mode as these companies scale up to Digital Formulation on a grander scale. So far, HSPiP is proving itself up to the task, reliably creating large-scale data that fits into the overal corporate workflows. But we are never satisfied with the status quo. We are now talking to companies who want to take Digital Formulation to the next level.
If you have aspirations for Digital Formulation, and if HSPiP doesn't yet do what you need, let us know. Steven working in Europe and the Americas, and Hiroshi in Asia are keen to engage with those who want to push the limits of what HSPiP can do.