Methods and systems for identifying ligand-protein binding sites

Handle URI:
http://hdl.handle.net/10754/620502
Title:
Methods and systems for identifying ligand-protein binding sites
Authors:
Gao, Xin ( 0000-0002-7108-3574 ) ; Naveed, Hammad ( 0000-0002-1867-974X )
Assignee:
King Abdullah University Of Science And Technology
Abstract:
The invention provides a novel integrated structure and system-based approach for drug target prediction that enables the large-scale discovery of new targets for existing drugs Novel computer-readable storage media and computer systems are also provided. Methods and systems of the invention use novel sequence order-independent structure alignment, hierarchical clustering, and probabilistic sequence similarity techniques to construct a probabilistic pocket ensemble (PPE) that captures even promiscuous structural features of different binding sites for a drug on known targets. The drug's PPE is combined with an approximation of the drug delivery profile to facilitate large-scale prediction of novel drug- protein interactions with several applications to biological research and drug development.
KAUST Department:
Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
Issue Date:
6-May-2016
Submitted date:
2014-11-13
Type:
Patent
Application Number:
WO 2016067094 A2
Patent Status:
Published Application
Additional Links:
http://www.google.com/patents/WO2016067094A2; http://worldwide.espacenet.com/publicationDetails/biblio?CC=WO&NR=2016067094A2&KC=A2&FT=D
Appears in Collections:
Patents; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorGao, Xinen
dc.contributor.authorNaveed, Hammaden
dc.date.accessioned2016-09-19T10:36:08Z-
dc.date.available2016-09-19T10:36:08Z-
dc.date.issued2016-05-06-
dc.date.submitted2014-11-13-
dc.identifier.urihttp://hdl.handle.net/10754/620502-
dc.description.abstractThe invention provides a novel integrated structure and system-based approach for drug target prediction that enables the large-scale discovery of new targets for existing drugs Novel computer-readable storage media and computer systems are also provided. Methods and systems of the invention use novel sequence order-independent structure alignment, hierarchical clustering, and probabilistic sequence similarity techniques to construct a probabilistic pocket ensemble (PPE) that captures even promiscuous structural features of different binding sites for a drug on known targets. The drug's PPE is combined with an approximation of the drug delivery profile to facilitate large-scale prediction of novel drug- protein interactions with several applications to biological research and drug development.en
dc.relation.urlhttp://www.google.com/patents/WO2016067094A2en
dc.relation.urlhttp://worldwide.espacenet.com/publicationDetails/biblio?CC=WO&NR=2016067094A2&KC=A2&FT=Den
dc.titleMethods and systems for identifying ligand-protein binding sitesen
dc.typePatenten
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Divisionen
dc.description.statusPublished Applicationen
dc.contributor.assigneeKing Abdullah University Of Science And Technologyen
dc.description.countryWorld Intellectual Property Organization (WIPO)en
dc.identifier.applicationnumberWO 2016067094 A2en
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.