De novo designed macrocyclic oligoamides
AssigneeUniversity of Washington
InventorsDavid BAKER, Patrick SALVESON, Adam MOYER, Asim BERA
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Abstract
Three to four residue non-naturally occurring macrocycle oligoamide comprising a chemotype of 3 or 4 monomer residues selected from the group consisting of a, b, c, d, e, f, g, h, I, j, k, l, m, n, o, p, q, r, s, t, u, and v monomers as defined in Table 1 are provided, and methods for design of such macrocycle oligoamides
Claims49
A 3 to 4 residue non-naturally occurring macrocycle oligoamide comprising a chemotype of 3 or 4 monomer residues selected from the group consisting of a, b, c, d, e, f, g, h, I, j, k, l, m, n, o, p, q, r, s, t, u, and v monomers as defined in Table 1, or salt thereof.
The macrocyclic oligoamide of any one of claims 1-17, wherein the macrocyclic oligoamide does not comprise exposed polar groups, such as side chain hydroxyls and/or primary amides.
A method for using the macrocyclic oligoamides and/or library of any preceding claim for any suitable purpose, including but not limited to panning the library to identify one or more macrocyclic oligoamide that binds to a compound of interest, therapeutic treatments, diagnostic methods, and/or adding reactive moieties for any use.
A method performed by one or more computers for identifying macrocycle conformations of a molecule comprising a first molecular fragment and a second molecular fragment, the method comprising:
- obtaining a set of conformations of the first molecular fragment;
- determining, for each conformation of the first molecular fragment, values of a set of parameters of an initial-to-terminal transformation defining a translation and a rotation of an initial end of the first molecular fragment relative to a terminal end of the first molecular fragment in the conformation;
- obtaining a set of conformations of the second molecular fragment;
- determining, for each conformation of the second molecular fragment, values of a set of parameters of a terminal-to-initial transformation defining a translation and a rotation of a terminal end of the second molecular fragment relative to an initial end of the second molecular fragment in the conformation;
- and
- processing the respective parameter values of the initial-to-terminal transformations and the terminal-to-initial transformations to identify a set of one or more macrocycle conformations of the molecule,
- wherein each macrocycle conformation of the molecule comprises respective conformations of the first molecular fragment and the second molecular fragment that jointly form a closed loop.
Dependencies are inferred from the claim text.