| Predicate |
Object |
| assignee |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_bcff13f8573db698307f919e6385d5c4 |
| classificationCPCAdditional |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B20-00 |
| classificationCPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-20
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G01R33-465
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B20-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16B15-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G01N24-087 |
| classificationIPCInventive |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B20-00
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G01N23-207
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06G7-48
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G01R33-46
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G16B15-20
http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F19-00 |
| filingDate |
2009-09-25-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor |
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_63f9ced0de123fd7aef89f941c15f5b3
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_f3868da7748a787afd69deb347da75c1
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_c36c78d54a562af3cc9d8305443900a3
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_885cf368daec8b5618e085c53440336c |
| publicationDate |
2011-07-14-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber |
US-2011172981-A1 |
| titleOfInvention |
High throughput ensemble-based docking and elucidation of three-dimensional structural confirmations of flexible biomolecular targets |
| 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. |
| isCitedBy |
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/EP-3374906-A4
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-2017199958-A1
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11120358-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11127483-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11756650-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11269306-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11322228-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/WO-2021102153-A1
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-2012072188-A1
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11761660-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-2020098450-A1
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11521704-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11131473-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/WO-2019023354-A1
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-9164192-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-2020348038-A1
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11274842-B2
http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-11714393-B2 |
| priorityDate |
2008-09-26-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type |
http://data.epo.org/linked-data/def/patent/Publication |