ChemAxon's Biomolecule toolkit: En route to extending our JChem platform to the world of Biologics

presentation · 7 years ago
by Roland Knispel (ChemAxon)
HELM Editor Biomolecule Toolkit

The Biomolecule toolkit adds registration, search and property predictions of complex biological molecules such as oligonucleotides, proteins, antibodies, antibody-drug conjugates, etc., including those containing unnatural and chemically-modified components to ChemAxon's JChem product family. A standardized representation of these molecules, which supports an all-atom description, while preserving sequence-based information helps closing the gap between traditional cheminformatic and bioinformatic tools.
Our toolkit can be used to define, edit and render biomolecules (by embedding the open source OpenHELM components), identifies uniqueness of molecules in larger sets based on a canonical representation to aid maintaining non-redundant collections of Biologics, and enumerates libraries of e.g. peptides from rule-based sequence replacements of a starting sequence to aid in silico tuning of candidate hit molecules or to establish random libraries for synthesis. The toolkit is available for early phase testing/evaluation as a SOAP or REST web service API.

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