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J Chem Inf Model. 2012 Oct 22;52(10):2796-806. doi: 10.1021/ci3001925. Epub 2012 Sep 26.

HELM: a hierarchical notation language for complex biomolecule structure representation.

Author information

1
Pfizer Inc., 35 Cambridge Park Drive, Cambridge, Massachusetts 02140, USA. Tianhong.Zhang@pfizer.com

Abstract

When biological macromolecules are used as therapeutic agents, it is often necessary to introduce non-natural chemical modifications to improve their pharmaceutical properties. The final products are complex structures where entities such as proteins, peptides, oligonucleotides, and small molecule drugs may be covalently linked to each other, or may include chemically modified biological moieties. An accurate in silico representation of these complex structures is essential, as it forms the basis for their electronic registration, storage, analysis, and visualization. The size of these molecules (henceforth referred to as "biomolecules") often makes them too unwieldy and impractical to represent at the atomic level, while the presence of non-natural chemical modifications makes it impossible to represent them by sequence alone. Here we describe the Hierarchical Editing Language for Macromolecules ("HELM") and demonstrate its utility in the representation of structures such as antisense oligonucleotides, short interference RNAs, peptides, proteins, and antibody drug conjugates.

PMID:
22947017
DOI:
10.1021/ci3001925
[Indexed for MEDLINE]

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