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
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申请号: EP06005156.2申请日: 2006-03-14
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公开(公告)号: EP1708108A1公开(公告)日: 2006-10-04
- 发明人: Kolossov, Evgueni , Stanforth, 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
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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