Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules
Performance of the E-state descriptors was tested against simple counts of the 35 atom types that the Kier-Hall E-states are based upon, by building PLS models for clogP, aqueous solubility, human intestinal absorption (HIA) and blood brain barrier (BBB). The results indicate that the simple counts...
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| Format: | Article |
| Language: | English |
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MDPI AG
2004-12-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/9/12/1004/ |