公开(公告)号：US20170316147A1

公开(公告)日：2017-11-02

申请号：US15520568

申请日：2015-10-27

Applicant: King Abdullah University of Science and Technology

Inventor： Xin Gao ,  Hammad Naveed

IPC: G06F19/16 ,  G01N33/68 ,  G06F19/22 ,  G06F19/28

CPC classification number: G16B15/00 ,  C12Q2600/158 ,  G01N33/6845 ,  G16B30/00 ,  G16B50/00

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.