公开(公告)号：US20100312538A1

公开(公告)日：2010-12-09

申请号：US12734515

申请日：2008-11-12

申请人： Hideaki Umeyama ,  Daisuke Takaya ,  Mayuko Shitaka ,  Kazuhiko Kanou ,  Genki Terashi ,  Katsuichiro Komatsu

发明人： Hideaki Umeyama ,  Daisuke Takaya ,  Mayuko Shitaka ,  Kazuhiko Kanou ,  Genki Terashi ,  Katsuichiro Komatsu

IPC分类号： G06G7/58 ,  G06G7/48

CPC分类号： G16C20/60 ,  G16B35/00

摘要： The present invention provides an apparatus including a compound database which has been produced by extracting fingerprints of compound related to plural atoms in a compound for each candidate compound, characterized by extracting the fingerprints of compound of binding compounds that are already known to bind to family proteins having 3-dimensional structure that is identical or similar to that of target protein, together with the 3-dimensional coordinates that have been converted into the coordinate system of the target protein, to produce a fingerprint set of binding compound, and for a candidate compound stored in the compound database, computing the 3-dimensional structure of the candidate compound with respect to the target protein, so that the interaction score based on the root-mean-square deviation of a unit of fingerprint of compound calculated on the basis of the 3-dimensional coordinates of the fingerprint set of binding compound is optimized.

摘要翻译： 本发明提供了一种装置，其包括通过提取每种候选化合物的化合物中与多个原子相关的化合物的指纹而产生的化合物数据库，其特征在于提取已知结合家族蛋白的结合化合物的化合物的指纹 具有与靶蛋白相同或相似的3维结构，以及已经转化为靶蛋白的坐标系的3维坐标，以产生结合化合物的指纹集，以及候选化合物 存储在化合物数据库中，计算相对于目标蛋白质的候选化合物的3维结构，使得基于根据化合物计算的化合物指纹单位的均方根偏差的相互作用评分 优化了结合化合物指纹集的3维坐标。

公开(公告)号：US20100057420A1

公开(公告)日：2010-03-04

申请号：US12312634

申请日：2007-11-21

申请人： Hideaki Umeyama ,  Mayuko Shitaka ,  Genki Terashi ,  Kazuhiko Kanou ,  Katsuichiro Komatsu ,  Mitsuo Iwadat

发明人： Hideaki Umeyama ,  Mayuko Shitaka ,  Genki Terashi ,  Kazuhiko Kanou ,  Katsuichiro Komatsu ,  Mitsuo Iwadat

IPC分类号： G06G7/48

CPC分类号： C07K14/00 ,  G16B15/00 ,  G16B30/00

摘要： An apparatus for processing 3-dimensional structure of protein includes a control unit and a storage unit, wherein the storage unit stores 3-dimensional structure information of protein, and the control unit predicts 3-dimensional structure information of protein after the mutation when an arbitrary amino acid residue A in the 3-dimensional structure information of protein stored in the storage unit is mutated into another amino acid residue a, thereof from the 3-dimensional structure information of protein before and after the mutation, collects the amino acid residue A, the amino acid residue a, environment information P, and environment information p, which are related to each other, as information on environmental change, when the environment information P around the amino acid residue A before the mutation changes to the environment information p around the amino acid residue a after the mutation, thereby storing information on the environmental change in the storage unit.

摘要翻译： 用于处理蛋白质的三维结构的装置包括控制单元和存储单元，其中存储单元存储蛋白质的3维结构信息，并且控制单元预测突变后蛋白质的三维结构信息，当任意 存储在存储单元中的蛋白质的3维结构信息中的氨基酸残基A从突变前后的蛋白质的3维结构信息突变成另一个氨基酸残基a，收集氨基酸残基A， 当突变前后的氨基酸残基A周围的环境信息P变化为环境信息p周围的环境信息p时，将彼此相关的氨基酸残基a，环境信息P和环境信息p作为环境变化的信息 突变后的氨基酸残基a，从而存储关于存储单元中的环境变化的信息。