Roland Knispel (ChemAxon) & Conor Scully (Heptares): HELM-Driven Tools for Peptide-based Drug Design
The HELM (Hierarchical Editing Language for Macromolecules) standard is rapidly gaining wide acceptance in industry and academia as an enabling tool for the sequence-based description of complex biological molecules, including peptides. As part of the current boom in biologics, peptides are increasingly appearing in drug discovery programs and this has necessitated the development of tools aiding the inclusion of peptides into the operational environment of traditional small molecule drug discovery paradigms.
This presentation will outline tools we have implemented at Heptares Therapeutics using the ChemAxon Biomolecule Toolkit to control HELM generation, monomer database curation, peptide registration and structure generation as well as automated alignment of peptide sequences containing complex networks of unnatural residues and chemical modifications.
Finally, it will be shown how extensions to these tools can aid in extracting and parsing information for biologics from databases, in addition to facilitating the organization of this data in a manner that enables the application of differing learning techniques. Taken together, this ensures that we continue to learn from the ever-increasing amounts of data now available to everyday researchers.