{"schema_version":"1.0","canonical_url":"https://patentable.app/patents/US-8498823","patent":{"patent_number":"US-8498823","title":"High-throughput ensemble-based docking and elucidation of 3-dimensional structural conformations of flexible biomolecular targets","assignee":null,"inventors":[],"filing_date":"2009-09-25T00:00:00.000Z","publication_date":"2013-07-30T00:00:00.000Z","cpc_codes":["G01N","G16B","G16B","G16B"],"num_claims":29,"abstract":"Methods for generating putative ligand structures capable of altering the activity of a target effector molecule comprise: constructing an elongated monomer of the target effector molecule; constructing a three dimensional model of the target effector molecule under the influence of elongation using empirical three dimensional data, the model including a conformation revealing the binding portion of the target effector molecule to a putative ligand structure; generating a plurality of computational models of the target effector molecule; filtering the plurality of computational models against the three dimensional model created experimentally using a reiterative simulation analysis algorithm operable to identify and select a plurality of computational models having a root-mean square deviation below a predetermined threshold when compared to the three dimensional model of the target effector molecule; screening a plurality of ligands to rank the binding strength of each ligand with the plurality of computational models selected and selecting one or more ligands based on the ranking."},"analysis":{"summary":null,"layman_explanation":null,"technical_analysis":null,"business_analysis":null,"faqs":null,"topics":[],"tech_cluster":null},"seo":{"title":"High-throughput ensemble-based docking and elucidation of 3-dimensional structural conformations of flexible biomolecular targets","description":"Methods for generating putative ligand structures capable of altering the activity of a target effector molecule comprise: constructing an elongated monomer of the target effector molecule; constructi","keywords":[]},"attribution":{"source":"Patentable","source_url":"https://patentable.app","canonical_url":"https://patentable.app/patents/US-8498823","license":"CC-BY-4.0-like","license_terms":"AI-generated analysis on this page (summary, layman_explanation, technical_analysis, business_analysis, faqs) may be reused with attribution and a visible link back to the canonical URL above. Patent abstracts, claims, and bibliographic data are USPTO public domain.","required_link":"https://patentable.app/patents/US-8498823","citation_suggestion":"Patentable. \"High-throughput ensemble-based docking and elucidation of 3-dimensional structural conformations of flexible biomolecular targets\" (US-8498823). https://patentable.app/patents/US-8498823","copyright_holder":"Nomic Interactive Technology LLC"},"links":{"html":"https://patentable.app/patents/US-8498823","json":"https://patentable.app/api/llm-context/US-8498823","site":"https://patentable.app","llms_txt":"https://patentable.app/llms.txt"},"generated_at":"2026-05-31T03:14:49.691Z"}