发明名称 |
Method for determining discrete quantitative structure activity relationships |
摘要 |
Method for developing a quantitative structure activity relationship that includes obtaining a training set of chemical compounds with molecular descriptors consisting of a number of multidimensional vectors with an activity class for each of the vectors; partitioning the multidimensional vectors into groups having interdependence; transforming the descriptors such that the interdependence of the groups is lessened; estimating a probability distribution of the descriptors by assuming that a probability distribution of a product of each of the groups is approximately equal to the probability distribution of the molecular descriptors; performing the partitioning, transforming and estimating steps for each of the activity classes; and, developing a probability distribution for the activity classes. |
申请公布号 |
US6691045(B1) |
申请公布日期 |
2004.02.10 |
申请号 |
US19990252912 |
申请日期 |
1999.02.19 |
申请人 |
CHEMICAL COMPUTING GROUP INC. |
发明人 |
LABUTE PAUL R. |
分类号 |
G06F15/18;C07K1/00;G01N33/15;G06F19/00;G06F19/16;G06N3/00;G06Q50/00;(IPC1-7):G01N33/48;G01N31/00;G01N35/00 |
主分类号 |
G06F15/18 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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