The Compound Cloud collection was primarily designed for maximum diversity with good medicinal chemistry starting points. However, there are compounds more focused towards specific drug target classes.
We have performed some computational analysis (which we will share if of value), to identify groups of compounds with the potential to interact with some targets. We have not however pre-selected these sets as we understand users will want to access the collection in their own way.
We have analysed the collection through published computational models for kinase interacting-like, GPCR interacting potential, and allosteric interaction potential.
27% demonstrated some features associated with kinase interacting compounds; 15-24% of the collection demonstrated similarity to GPCR ligands; 6 – 10% of the collection were selected using an allosteric modulator model: