The methods of the invention allow for the construction and/or use of modular computational models to accurately predict the therapeutic properties, including both therapeutic potency and one or more ADMET properties, of all or part of a chemical compound. The modular computational models can be used to rapidly screen libraries of chemical compounds, and reliably identify small subsets of those chemical compounds that have desirable therapeutic potency and ADMET properties, and are thus the best overall drug candidates.
Methods And Tools For Nucleic Acid Sequence Analysis, Selection, And Generation
Anton Hopfinger - Lake Forest IL, US Peter Riccelli - Tinley Park IL, US Petr Pancoska - Evanston IL, US Albert Benight - Schaumburg IL, US
International Classification:
C12Q001/68 G06F019/00 G01N033/48 G01N033/50
US Classification:
435/006000, 702/020000
Abstract:
The present invention provides methods and means for analyzing, designing, selecting and generating oligomer sequences, such as those for use in multiplex array-based nucleic acid probe systems, down to the selection of a single pair of optimal primer/target oligomers. Sequences are represented by a function of sequence context, called the context functional descriptor. In addition to the consideration of base pairing and nearest-neighbor analysis, the present computational methods incorporate the use of context functional descriptors and correlation matrices to account for higher-order thermodynamic interactions between nucleic acid sequences.
Methods For Representing Sequence-Dependent Contextual Information Present In Polymer Sequences And Uses Thereof
Albert Benight - Schaumburg IL, US Petr Pancoska - Evanston IL, US Anton Hopfinger - Lake Forest IL, US Peter Riccelli - Tinley Park IL, US
International Classification:
G01N031/00
US Classification:
702/022000
Abstract:
The invention includes methods of representing polymer sequences in a way that reveals important position-specific contextual information. The representations can be used to determine a number of properties of polymers, such as protein and nucleic acid sequences, including the identification of secondary domain structures, folding rate constants, and the effects of altering (e.g., mutating) monomers. In addition, the representations can be used to compare polymers and thereby identify important structural and functional characteristics of polymers.
Modular Computational Models For Predicting The Pharmaceutical Properties Of Chemical Compounds
Albert Benight - Schaumburg IL, US Peter Riccelli - Tinley Park IL, US Anton Hopfinger - Lake Forest IL, US Petr Pancoska - Evanston IL, US
International Classification:
G06G 7/48 G06G 7/58
US Classification:
703011000
Abstract:
The methods of the invention allow for the construction and/or use of modular computational models to accurately predict the therapeutic properties, including both therapeutic potency and one or more ADMET properties, of all or part of a chemical compound. The modular computational models can be used to rapidly screen libraries of chemical compounds, and reliably identify small subsets of those chemical compounds that have desirable therapeutic potency and ADMET properties, and are thus the best overall drug candidates.
Methods For Representing Sequence-Dependent Contextual Information Present In Polymer Sequence And Uses Thereof
Albert Benight - Schaumburg IL, US Petr Pancoska - Evanston IL, US Anton Hopfinger - Lake Forest IL, US Peter Riccelli - Tinley Park IL, US
International Classification:
G06F 19/00
US Classification:
702019000, 702020000
Abstract:
The invention includes methods of representing polymer sequences in a way that reveals important position-specific contextual information. The representations can be used to determine a number of properties of polymers, such as protein and nucleic acid sequences, including the identification of secondary domain structures, folding rate constants, and the effects of altering (e.g., mutating) monomers. In addition, the representations can be used to compare polymers and thereby identify important structural and functional characteristics of polymers.
Method For Generating And Screening Useful Peptides
Duane L. Venton - Lombard IL Anton J. Hopfinger - Lake Forest IL Guy Le Breton - Oak Park IL
Assignee:
Receptor Laboratories, Inc. - Chicago IL
International Classification:
G01N 33558 C12P 2106 C12Q 137
US Classification:
435 71
Abstract:
The invention allows the generation and screening of a large population of peptides for the presence of peptides which bind a particular macromolecule or macromolecular complex with high affinity, and further allows the favored net synthesis of analyzable quantities of such peptides, by using as the "trap" a macromolecule or macromolecular complex for which binding of the peptide is desired. The starting mixture is preferably spiked with a peptide having some affinity for the target macromolecule so that mutation of the spike or "lead" peptide is favored. The development of improved binding peptides through scrambling may be dynamically monitored by initially binding the target with an insolubilized ligand, and then looking for an increase in the concentration of the target in the soluble phase as a result of the displacement of the reference ligand by scrambled peptides.
Method For Generating And Screening Useful Peptides
Duane L. Venton - Lombard IL Anton J. Hopfinger - Lake Forest IL Guy Lebreton - Oak Park IL
Assignee:
Diatide, Inc. - Londonderry NH
International Classification:
G01N 3353
US Classification:
435 71
Abstract:
The invention allows the generation and screening of a large population of peptides for the presence of peptides which bind a particular macromolecule or macromolecular complex with high affinity, and further allows the favored net synthesis of analyzable quantities of such peptides, by using is the "trap" a macromolecule or macromolecular complex for which binding of the peptide is desired. The starting mixture is preferably spiked with a peptide having some affinity for the target macromolecule so that mutation of the spike or "lead" peptide is favored. The development of improved binding peptides through scrambling may be dynamically monitored by initially binding the target with an insolubilized ligand, and then looking for an increase in the concentration of the target in the soluble phase as a result of the displacement of the reference ligand by scrambled peptides.
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