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公开(公告)号：US20160125124A1
公开(公告)日：2016-05-05
申请号：US14897459
申请日：2014-06-13
申请人： UCB BIOPHARMA SPRL
CPC分类号： G16B5/00 , C07K16/244 , C07K2317/55 , C07K2317/76 , G16B15/00 , G16C20/50 , G16C20/90
摘要： Methods and associated apparatus involving designing a ligand ab initio that will bind to a binding site of a macromolecular target, or of identifying a modification to a ligand for improving the affinity of the ligand to a binding site of a macromolecular target, comprising using information about non-bonding, intra-molecular or inter-molecular atom to atom contacts extracted from a database of biological macromolecules to identify favoured regions adjacent to the binding site for particular atom types and modifying a candidate ligand to increase the intersection between atoms of the candidate ligand and the favoured regions. One or more steps of the methods may be performed by a computer.
摘要翻译： 涉及设计一种将结合大分子靶标的结合位点的配位体或者鉴定对配体的修饰以改善配体对大分子靶标的结合位点的亲和力的方法和相关设备，包括使用关于 从生物大分子数据库中提取的非键合，分子内或分子间或分子间原子与原子接触，以鉴定与特定原子类型的结合位点相邻的有利区域，并修饰候选配体以增加候选配体的原子之间的相交 和优惠地区。 方法的一个或多个步骤可以由计算机执行。
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公开(公告)号：US20200168293A1
公开(公告)日：2020-05-28
申请号：US15781228
申请日：2016-12-01
申请人： UCB Biopharma SPRL
摘要： Computer-implemented methods of designing an antibody that will bind to a target epitope are disclosed. In one arrangement, the method comprises identifying one or more hotspot residues that will each bind to a corresponding one of one or more hotspot sites on the target epitope. Candidate antibody structures are selected from a database such that characteristic atoms within the antibody structure and hotspot characteristic atoms can be superimposed computationally with an averaged spatial deviation less than a predetermined threshold. A designed antibody is generated by replacing matching residues with different residues such that a predicted affinity is increased.
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