Open Access Databases and Datasets for Computer‐Aided Drug Design. A Short List Used in the Molecular Modelling Group of the SIB

In this chapter, we present a list of databases and datasets that we find of utmost importance in CADD and that we use regularly in our group to develop new CADD tools and support drug design projects. We have tried to cover a use space as wide as possible, listing databases that are useful for structure-based and ligand-based approaches, and that can support the most common developments and applications, such as small-molecule docking, virtual screening, target prediction, toxicity and ADME prediction. However, we have limited this list to open-access databases and datasets. As a result, we have excluded valuable resources, such as Reaxys®, that are available under paid licenses. The presented databases cover most of our needs, and we hope this list will be useful to the community. Finally, we think that these data sources are extremely helpful for all drug discovery practitioners, not only for computer scientists but also for experimentalists. Indeed, qualitative analysis by browsing the increasingly efficient and user-friendly interfaces, as well as focused searches by exploiting the export capacities of modern websites can generate crucial information to support drug research in a broad sense. This point will be discussed in detail in the various chapters of this volume.