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    • 2. 发明申请
    • METHOD FOR GENERATING INFORMATION RELATED TO THE MOLECULAR STRUCTURE OF A BIOMOLECULE
    • 用于产生与生物分子的分子结构相关的信息的方法
    • US20110137617A1
    • 2011-06-09
    • US12959224
    • 2010-12-02
    • Johan DESMETIgnace LastersDominique VliegheCarlo BouttonPhilippe StasJan Spriet
    • Johan DESMETIgnace LastersDominique VliegheCarlo BouttonPhilippe StasJan Spriet
    • G06F17/50
    • G06F19/16B01J2219/00689B01J2219/00695B01J2219/007B01J2219/0072B01J2219/00722B01J2219/00725B01J2219/00731C07K1/00C07K2299/00C40B40/06C40B40/10C40B40/12
    • A method for generating information related to the molecular structure of a biomolecule, comprising the steps of: (a) receiving a three-dimensional representation of said molecular structure, comprising a first set of residue portions and a template; and (b) modifying the representation of step (a) by at least one optimization cycle. Each optimization cycle comprises the steps of: (b1) perturbing a first representation of the molecular structure by modifying the structure of one or more of the first set of residue portions; (b2) relaxing the perturbed representation by optimizing the structure of one or more of the non-perturbed residue portions of the first set with respect to the one or more perturbed residue portions; (b3) evaluating the perturbed and relaxed representation of the molecular structure by using an energetic cost function and replacing the first representation by the perturbed and relaxed representation if the latter's global energy is more optimal than that of the first representation; and the method further comprises the steps of (c) terminating the optimization process according to step (b) when a predetermined termination criterion is reached; and (d) outputting to a storage medium or to a consecutive method a data structure comprising information extracted from step (b).
    • 一种用于产生与生物分子的分子结构相关的信息的方法,包括以下步骤:(a)接收所述分子结构的三维表示,包括第一组残基部分和模板; 和(b)通过至少一个优化周期来修改步骤(a)的表示。 每个优化周期包括以下步骤:(b1)通过修改第一组残留部分中的一个或多个的结构扰乱分子结构的第一表示; (b2)通过相对于一个或多个扰动残余部分优化第一组的非扰动残余部分的一个或多个的结构来放松扰动表示; (b3)通过使用能量成本函数来评估分子结构的扰动和松弛表示,并且如果后者的全局能量比第一表示更为优化,则通过扰动和轻松表示来代替第一表示; 并且所述方法还包括以下步骤:(c)当达到预定的终止标准时,终止根据步骤(b)的优化过程; 以及(d)向存储介质或连续方法输出包括从步骤(b)提取的信息的数据结构。
    • 3. 发明授权
    • Method, computing routine, device for predicting properties of MHC/peptide complexes, and data and peptides produced therefrom
    • 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
    • US07702465B2
    • 2010-04-20
    • US10516628
    • 2003-06-10
    • Ignace LastersJohan Desmet
    • Ignace LastersJohan Desmet
    • G06F19/00C07K14/74C07K14/435
    • G06F19/16G06F19/18
    • 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 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.
    • 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。 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。
    • 9. 发明申请
    • Method, computing routine, device for predicting properties of mhc/peptide complexes, and data and peptides produced therefrom
    • 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
    • US20060111554A1
    • 2006-05-25
    • US10516628
    • 2003-06-10
    • Ignace LastersJohan Desmet
    • Ignace LastersJohan Desmet
    • G06F19/00C07K14/74
    • G06F19/16G06F19/18
    • 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.
    • 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。