How can I explore biological interactions related to my drug target?

The previous analyses allowed is to identify natural ligands, or chemicals that have been evaluated as binders, which is useful to build up a picture of how small molecules could bind your protein, but we may need to explore additional strategies if the goal is to develop new drugs or novel chemical interactors.

Using the information of proteins, chemicals, reactions and intermediates, available in resources such as Reactome and STRING, can reveal both chemical and biological partners not highlighted in ChEMBL, or provide the opportunity to consider whether up- or down-stream processes or interacting pathways would make for useful target options, as well as considering the potential for off-target effects.

Following this, using resources that enable the linking of pharmacology and/or biological processes to chemical presence can help build a picture of disease processes or identify chemicals from a wider list that can be expected to impact biology. Here resources such as ChEBI and MetaboLights can provide insight.

Finally, two features of ChEMBL are useful to explore your potential chemical space, structure similarity searching and target predictions. The former provides a tool for you to take interesting compounds from other parts of this workflow and find chemicals that are structurally similar, in the hope that some of these may act in a similar way to the original molecule, but potentially with improved properties or ADMET characteristics. The latter attempts to give some idea of which proteins a given chemical could bind, potentially providing an insight into selectivity.

In this section, we will look further at Reactome, ChEBI and Metabolights.