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US 5,331,573 AGranted
Method of design of compounds that mimic conformational features of selected peptides
OwnerVitukudi N. Balaji, Chandra U. Singhinventors
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OwnerVitukudi N. Balaji, Chandra U. Singhinventors
Estimating the term…
A method of rational drug design includes simulating polypeptides in a way that predicts the most probable secondary and/or tertiary structures of a polypeptide, e.g., an oligopeptide, without any presumptions as to the conformation of the underlying primary or secondary structure. The method involves computer simulation of the polypeptide, and more particularly simulating a real-size primary structure in an aqueous environment, shrinking the size of the polypeptide isobarically and isothermally, and expanding the simulated polypeptide to its real size in selected time periods. A useful set of tools, termed Balaji plots, energy conformational maps, and probability maps, assist in identifying those portions of the predicted peptide structure that are most flexible or most rigid. The rational design of novel compounds, useful as drugs, e.g., bioactive peptidomimetic compounds, and constrained analogs thereof, is thus made possible using the simulation methods and tools of the described invention.
A method for producing simulated, chemically modified peptide or peptidomimetic structure(s) which substantially mimic the energetically most probable three-dimensional structure of preselected less constrained polypeptide(s), said method comprising:
A method for generating biologically or pharmacologically active molecules, comprising:
Dependencies are inferred from the claim text.