Methods and systems for identifying ligand-protein binding sites

Xin Gao (Inventor), Hammad Naveed (Inventor)

Research output: Patent

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.
Original languageEnglish (US)
Patent numberWO 2016067094 A2
StatePublished - May 6 2016

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