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 and blood brain barrier penetration of candidate compounds use the polar surface area and the octanol/water partition coefficient as descriptors. |
申请公布号 |
EP1279034(A1) |
申请公布日期 |
2003.01.29 |
申请号 |
EP20010923297 |
申请日期 |
2001.02.26 |
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):G06F19/00 |
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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