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ChemCONV realizes the conversion between various molecular formats conveniently.
However, in some molecular formats, antibodies are aggregation prone.
These different molecular formats each have their own therapeutic characteristics.
Some molecular descriptors that are associated with molecular formats are categorized as molecular format descriptors.
We do not discard supporting other molecular formats in future versions.
The package fully supports an import and export of various molecular formats using OpenBabel library [3] and internal frameworks.
Molecular formats supported in Scaffvis are derived from capabilities of the ChemAxon JChem toolkit, our cheminformatics framework.
Other molecular formats involve the fusion of antibodies to cytokines or the use of nanobodies and peptibodies.
DARPins have entered clinical trials and have found numerous uses in research, due to their high stability and robust folding, allowing many new molecular formats.
In the arena of monoclonal antibodies and related biologics (fusion proteins containing an IgG Fc fragment), the thrust is not only toward identifying new targets, but also toward developing new molecular formats.
For example, it can parse a variety of popular molecular formats (MOL/SDF, MOL2, PDB/ENT, SMILES/SMARTS, etc)., create the topology and coordinate files for the simulations supported by AMBER, calculate the energy of a specific molecule based on the AMBER force fields, etc.
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