Method for affinity scoring of peptide/protein complexes
    23.
    发明授权
    Method for affinity scoring of peptide/protein complexes 失效
    肽/蛋白复合物的亲和力评分方法

    公开(公告)号:US08538706B2

    公开(公告)日:2013-09-17

    申请号:US13270931

    申请日:2011-10-11

    CPC classification number: G06F19/16 G06F19/18

    Abstract: The present invention is related to a quantitative structure-based affinity scoring method for peptide/protein complexes. More specifically, the present invention comprises a method that operates on the basis of a highly specific force field function (e.g. CHARMM) that is applied to all-atom structural representations of peptide/receptor complexes. Peptide side-chain contributions to total affinity are scored after detailed rotameric sampling followed by controlled energy refinement. The method of the invention further comprises a de novo approach to estimate dehydration energies from the simulation of individual amino acids in a solvent box filled with explicit water molecules and applying the same force field function as used to evaluate peptide/receptor complex interactions.

    Abstract translation: 本发明涉及肽/蛋白复合物的基于定量结构的亲和评分方法。 更具体地说,本发明包括一种基于应用于肽/受体复合物的全原子结构表示的高度特异性的力场函数(例如CHARMM)来操作的方法。 在详细的旋转异构体取样之后进行受控能量细化,对总亲和力的肽侧链贡献进行评分。 本发明的方法还包括从填充有显性水分子的溶剂盒中的各个氨基酸的模拟估算脱水能量并应用用于评估肽/受体复合物相互作用的相同的力场函数的从头方法。

    Method, computing routine, device for predicting properties of MHC/peptide complexes, and data and peptides produced therefrom.
    26.
    发明申请
    Method, computing routine, device for predicting properties of MHC/peptide complexes, and data and peptides produced therefrom. 审中-公开
    方法,计算程序,用于预测MHC /肽复合物的性质的装置,以及由其制备的数据和肽。

    公开(公告)号:US20100168398A1

    公开(公告)日:2010-07-01

    申请号:US12660774

    申请日:2010-03-04

    CPC classification number: G16B15/00 G16B20/00

    Abstract: The present invention relates to a method for structure-based prediction of properties of peptides and peptide analogs in complex with major histocompatibility (MHC) class I and class II molecules. The said properties mainly relate to the three-dimensional structure of an MHC/peptide complex and the binding affinity of a peptide for an MHC receptor. The invention further relates to a computer program and a device therefor. The invention further relates to data produced by a method of the invention. The invention further relates to peptides and peptide analogs predicted to bind to target-MHC molecules. The present invention thus relates to the field of immunology, with possible applications in manufacture of vaccinates, de-immunization of proteins, and manufacture of therapeutic agents, especially immunotherapeutic agents.

    Abstract translation: 本发明涉及与主要组织相容性(MHC)I类和II类分子复合的肽和肽类似物的基于结构的预测性质的方法。 所述性质主要涉及MHC /肽复合物的三维结构和肽对MHC受体的结合亲和力。 本发明还涉及一种计算机程序及其装置。 本发明还涉及通过本发明的方法产生的数据。 本发明还涉及预期与靶MHC分子结合的肽和肽类似物。 因此,本发明涉及免疫学领域,可能应用于疫苗接种的制造,蛋白质的去免疫,以及治疗剂,特别是免疫治疗剂的制造。

    Method, computing routine, device for predicting properties of mhc/peptide complexes, and data and peptides produced therefrom
    27.
    发明申请
    Method, computing routine, device for predicting properties of mhc/peptide complexes, and data and peptides produced therefrom 有权
    方法,计算程序,用于预测mhc /肽复合物的性质的装置,以及由其制备的数据和肽

    公开(公告)号:US20060111554A1

    公开(公告)日:2006-05-25

    申请号:US10516628

    申请日:2003-06-10

    CPC classification number: G06F19/16 G06F19/18

    Abstract: The present invention relates to a method for structure-based prediction of properties of peptides and peptide analogs in complex with major histocompatibility (MHC) class I and class II molecules. The said properties mainly relate to the three-dimensional structure of an MHC/peptide complex and the binding affinity of a peptide for an MHC receptor. The invention further relates to a computer program and a device therefor. The invention further relates to data produced by a method of the invention. The invention further relates to peptides and peptide analogs predicted to bind to target-MHC molecules. The present invention thus relates to the field of immunology, with possible applications in manufacture of vaccinates, de-immunization of proteins, and manufacture of therapeutic agents, especially immunotherapeutic agents.

    Abstract translation: 本发明涉及与主要组织相容性(MHC)I类和II类分子复合的肽和肽类似物的基于结构的预测性质的方法。 所述性质主要涉及MHC /肽复合物的三维结构和肽对MHC受体的结合亲和力。 本发明还涉及一种计算机程序及其装置。 本发明还涉及通过本发明的方法产生的数据。 本发明还涉及预期与靶MHC分子结合的肽和肽类似物。 因此,本发明涉及免疫学领域,可能应用于疫苗接种的制造,蛋白质的去免疫,以及治疗剂,特别是免疫治疗剂的制造。

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