发明公开
EP1708108A1 Improvements in or relating to quantitative structure-activity relationships (QSAR) for the case of missing fragments 有权
在缺失的片段的情况下改进的定量结构 - 活性关系的(QSAR),以制剂

  • 专利标题: Improvements in or relating to quantitative structure-activity relationships (QSAR) for the case of missing fragments
  • 专利标题(中): 在缺失的片段的情况下改进的定量结构 - 活性关系的(QSAR),以制剂
  • 申请号: EP06005156.2
    申请日: 2006-03-14
  • 公开(公告)号: EP1708108A1
    公开(公告)日: 2006-10-04
  • 发明人: Kolossov, EvgueniStanforth, Robert
  • 申请人: ID Business Solutions Ltd.
  • 申请人地址: 1 Occam Court The Surrey Research Park Guildford Surrey GU2 5QB GB
  • 专利权人: ID Business Solutions Ltd.
  • 当前专利权人: ID Business Solutions Ltd.
  • 当前专利权人地址: 1 Occam Court The Surrey Research Park Guildford Surrey GU2 5QB GB
  • 代理机构: Anderson, Angela Mary
  • 优先权: GB0506366 20050330
  • 主分类号: G06F17/50
  • IPC分类号: G06F17/50
Improvements in or relating to quantitative structure-activity relationships (QSAR) for the case of missing fragments
摘要:
A method for estimation of the distance from a domain by means of a fragment based model, the method comprising the steps of identifying the fragments [r 1 to r n ] in a structure. Comparing the or each fragment with one or more fragments in the model. If the or each fragment substantially matches a fragment in a model determining a first error measure between the activity of the or each fragment and activity of the matching fragment in the model. If the or each fragment does not substantially match a fragment in the model determining which fragment in the model is the most similar to the or each fragment and determining a second error measure based on the similarity between the fragment and the most similar fragment. A step of combining the first error measure and the second error measure to generate a degree of separation between the activity of the structure and of the combined fragments in the model is then carried out. This method allows the calculation of a prediction even if there is the problem of missing fragments and allows a level of uncertainty (error) to be determined for the prediction.
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