METHODS AND SYSTEMS FOR IDENTIFYING LIGAND-PROTEIN BINDING SITES

    公开(公告)号:US20170316147A1

    公开(公告)日:2017-11-02

    申请号:US15520568

    申请日:2015-10-27

    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.

    Apparatus and method for fiducial marker alignment in electron tomography

    公开(公告)号:US11308633B2

    公开(公告)日:2022-04-19

    申请号:US16642590

    申请日:2018-10-18

    Inventor: Xin Gao Renmin Han

    Abstract: Provided is an apparatus and method for aligning fiducial markers. The apparatus may align positions of the fiducial markers on the two or more micrographs forming a two or more point sets corresponding to the two or more micrographs; create a first set of matched fiducial markers and unmatched fiducial markers; transform unmatched fiducial markers into transformed point sets and match the unmatched fiducial markers resulting in a second set of matched fiducial markers. The matching of the second set of matched fiducial markers results in improved alignment of a large number of fiducial markers. The aligned positions of fiducial markers may be constrained by an upper bound of transformation deviation of aligning positions of fiducial markers on two or more micrographs.

    Continuous wavelet-based dynamic time warping method and system

    公开(公告)号:US11646101B2

    公开(公告)日:2023-05-09

    申请号:US16432123

    申请日:2019-06-05

    CPC classification number: G16B30/00

    Abstract: A method for global mapping between a first sequence Xp and a second sequence Xg. The method includes receiving the first sequence Xp and the second sequence Xg at a computing device, wherein the first sequence Xp is related to measured raw electrical current signals and the second sequence Xg is related to calculated electrical current signals; applying a continuous wavelet transform (CWT) algorithm to each of the first and second sequences Xp and Xg to obtain raw CWT signals and expected CWT signals, respectively; extracting raw features and expected features from the raw CWT signals and the expected CWT signals, respectively; generating a context-dependent boundary BI around a previous warping path WI, wherein the previous warping path WI is calculated using a dynamic time warping (DTW) algorithm that relates the raw features to the expected features and I is an index associated with an element of the previous warping path; calculating a new warping path WI−1 based on the context-dependent boundary BI; and identifying a nucleotide sequence associated with the first sequence Xp and the second sequence Xg, based on the new warping path WI−1.

    Method for Determining Heterologous Biosynthesis Pathways

    公开(公告)号:US20190018922A1

    公开(公告)日:2019-01-17

    申请号:US16067687

    申请日:2017-02-02

    Abstract: The present invention relates to a method and system for dynamically analyzing, determining, predicting and displaying ranked suitable heterologous biosynthesis pathways for a specified host. The present invention addresses the problem of finding suitable pathways for the endogenous metabolism of a host organism because the efficacy of heterologous biosynthesis is affected by competing endogenous pathways. The present invention is called MRE (Metabolic Route Explorer), and it was conceived and developed to systematically and dynamically search for, determine, analyze, and display promising heterologous pathways while considering competing endogenous reactions in a given host organism.

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