| 查看: 612 | 回复: 7 | ||
| 【奖励】 本帖被评价7次，作者yalefield增加金币 7 个 | ||
| 当前主题已经存档。 | ||
[资源]
【分享】QSAR/QSPR游戏中常犯的21类错误
|
||
|
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 更多内容，看附件。 [ Last edited by lei0736 on 2009-11-24 at 20:57 ] |
回复此楼» 猜你喜欢
假如你的研究生提出不合理要求
已经有8人回复
-
萌生出自己或许不适合搞科研的想法，现在跑or等等看？
已经有4人回复
-
Materials Today Chemistry审稿周期
已经有4人回复
-
参与限项
已经有3人回复
-
实验室接单子
已经有4人回复
-
全日制（定向）博士
已经有4人回复
-
对氯苯硼酸纯化
已经有3人回复
-
求助:我三月中下旬出站，青基依托单位怎么办？
已经有12人回复
-
所感
已经有4人回复
-
要不要辞职读博？
已经有7人回复
2楼2009-10-16 10:35:44
3楼2009-10-16 10:42:05
4楼2009-10-17 08:47:41
5楼2009-10-17 15:22:18
6楼2009-10-17 15:32:12
学习了学习了。 8楼2009-10-18 08:12:49
简单回复
2009-10-18 01:49
回复
