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[×ÊÔ´] ¡¾·ÖÏí¡¿QSAR/QSPRÓÎÏ·Öг£·¸µÄ21Àà´íÎó

Types of error in QSAR/QSPR development and use.
---------------------------------------------------------
1 Failure to take account of data heterogeneity
2 Use of inappropriate endpoint data
3 Use of collinear descriptors
4 Use of incomprehensible descriptors
5 Error in descriptor values
6 Poor transferability of QSAR/QSPR
7 Inadequate/undefined applicability domain
8 Unacknowledged omission of data points
9 Use of inadequate data
10 Replication of compounds in dataset
11 Too narrow a range of endpoint values
12 Over-fitting of data
13 Use of excessive numbers of descriptors in a QSAR/QSPR
14 Lack of/inadequate statistics
15 Incorrect calculation
16 Lack of descriptor auto-scaling
17 Misuse/misinterpretation of statistics
18 No consideration of distribution of residuals
19 Inadequate training/test set selection
20 Failure to validate a QSAR/QSPR correctly
21 Lack of mechanistic interpretation

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[ Last edited by lei0736 on 2009-11-24 at 20:57 ]
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