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 count s of nitrogens, oxygens, and related atom clusters. Methods and systems for predicting intestinal absorption and blood brain barrier penetration of candidate compounds use the polar surface area and the octanol/water partiti on coefficient as descriptors.
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申请公布号 |
CA2404929(A1) |
申请公布日期 |
2001.10.25 |
申请号 |
CA20012404929 |
申请日期 |
2001.02.26 |
申请人 |
PHARMACOPEIA, INC. |
发明人 |
LAURI, GIORGIO;EGAN, WILLIAM J. |
分类号 |
G01N33/50;C40B30/02;G01N33/15;G01N33/48;G01N33/68;G06F19/00;G06Q10/00;(IPC1-7):G01N33/48 |
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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