Enabling Computational Tools for Peptide-Based Drug Design using HELM
Class B G Protein-Coupled Receptors (GPCRs) have been identified as targets for a broad range of diseases, including disorders of glucose metabolism and bone composition, as well as inflammation and pain. Class B GPCRs are activated by peptides of approximately 30 residues in length, and several agents based on the natural agonists have been investigated as therapeutics. The greatest focus thus far has been on analogues of GLP1, several of which have been approved for treatment of Type 2 diabetes, and the closely related Glucagon (GCG).
Databases such as Reaxys and ChEMBL hold a rich set of data for peptide analogues of GLP1 and GCG which can be computationally linked to the chemical structures of the molecules at the residue level with HELM (Hierarchical Editing Language for Macromolecules) and knowledge is extracted from this using data mining techniques.