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    • 66. 发明申请
    • SYSTEMS AND METHODS FOR IDENTIFYING THERMODYNAMICALLY RELEVANT POLYMER CONFORMATIONS
    • 识别热力学相关聚合物结构的系统和方法
    • WO2013188984A1
    • 2013-12-27
    • PCT/CA2013/050489
    • 2013-06-21
    • ZYMEWORKS INC.
    • LAKATOS, Gregory
    • G06F19/16G01N33/68G06F19/00C07K1/00C40B30/02
    • G06F19/16C07K1/00C07K2299/00G01N33/68G06F19/704G06F19/707
    • Systems, methods and non-transitory computer readable media identify favored polymer conformations. One or more residues are identified and may be replaced in the polymer, or the original primary sequence of the polymer may be retained. The conformations of residues in a subset of residues in a region of the identified one or more residues are altered. This conformational adjustment is repeated for other subsets of residues in the region of the identified one or more residues, and for other conformations, thereby deriving a plurality of polymer structures. A set of clusters is generated for each residue of the polymer using the conformationally adjusted structures, thereby creating sets of clusters. Structures in the plurality of structures are grouped into subgroups when the structures fall into the same clusters across a threshold number of the sets of clusters. One or more physical properties are determined for structures in subgroups, thereby identifying one or more thermodynamically relevant polymer conformations for the polymer.
    • 系统,方法和非暂时计算机可读介质标识有利的聚合物构象。 鉴定出一个或多个残基并且可以在聚合物中被替换,或者可以保留聚合物的原始一级序列。 所鉴定的一个或多个残基区域中的残基子集中的残基的构象被改变。 在所鉴定的一个或多个残基的区域中的其它子集的残基重复该构象调整,并对其它构型重复,从而导出多个聚合物结构。 使用构象调整的结构为聚合物的每个残基生成一组簇,由此产生簇集。 当结构通过阈值数量的集群集合落入相同的集群时,多个结构中的结构被分组成子组。 确定亚组中的结构的一种或多种物理性质,从而鉴定聚合物的一个或多个热力学相关的聚合物构象。