发明名称 |
Prediction of molecular polar surface area and bioabsorption |
摘要 |
The polar surface area of molecules is computed without reference to three dimensional molecular structures using a linear equation incorporating counts of nitrogens, oxygens, and related atom clusters. Methods and systems for predicting intestinal absorption of candidate compounds use the polar surface area and the octanol/water partition coefficient as descriptors.
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申请公布号 |
US6522975(B1) |
申请公布日期 |
2003.02.18 |
申请号 |
US20000552549 |
申请日期 |
2000.04.19 |
申请人 |
PHARMACOPEIA, INC. |
发明人 |
EGAN WILLIAM J.;LAURI GIORGIO |
分类号 |
G01N33/50;C40B30/02;G01N33/15;G01N33/48;G01N33/68;G06F19/00;G06Q10/00;(IPC1-7):G01N33/48;G01N15/00 |
主分类号 |
G01N33/50 |
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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