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2.发明公开
公开(公告)号：EP2828779A1
公开(公告)日：2015-01-28
申请号：EP13763804.5
申请日：2013-03-12
申请人： Zymeworks Inc.
CPC分类号： G06F19/16 , G06F17/5009 , G06F19/26 , G06F19/708
摘要： Systems and methods for two-dimensional visualization of a molecule, comprising the set of particles {p1, . . . , pN}, are provided. A set of N three-dimensional coordinates {x1, . . . , xN} is obtained, each xi in {x1, . . . , xN} describing a three-dimensional position for a corresponding particle pi in {p1, . . . , pN}. A cost function containing the error in a set of two-dimensional coordinates (c1, . . . , cN), where each Ci in (c1, . . . , cN) corresponds to a three-dimensional coordinate xi in {x1, . . . , xN}, is minimized until an exit condition is achieved. The minimization alters the values of (c1, . . . , cN). A set of physical properties SM is obtained, each Si,j in SM representing a physical property shared by a pair of particles (pi, pj) in {p1, . . . , pN}. Coordinates (c1, . . . , cN) are plotted as nodes of a two-dimensional graph after minimization. A plurality of edges for the graph is plotted. An edge in the plurality of edges connects a coordinate pair (ci, cj) in the graph that corresponds to a pair of particles (pi, pj) in {p1, . . . , pN}. A characteristic of the edge is determined by a physical property si,j in SM for the pair of particles (pi, pj).
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