blob: 0e671e5f1fed0efb1f67723b30fce735790e92c4 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
|
# lazar
confidence intervals
#try to increase predictive accuracies
##radial svm (wores than pls)
#similarity threshold
#activity specific similarities
#uniquedescriptors
#random forests
# gui
warning if query compound contains new functional groups
# analysis
predictions fit experimental data
#only combined dataset (training)
#combined -> training dataset
#functional groups: remove, minfreq
smarts f functional groups
error band (expermental variability) for fig 7
# paper
#datasets:
#rat chronic column
#preprocessing remove first sentence
results:
#CheSMapper remove text, figures
#fig 2 smiles -> smarts, leave out?
variability from paolos paper
https://en.wikipedia.org/wiki/Root_mean_square_deviation
When the RMSD is normalized by the mean measured value, is usually called coefficient of variation of the RMSD, CV(RMSD). It is analogous to the coefficient of variation with the RMSD taking the place of the standard deviation.
discussion: mispredictions
AD definition
line nrs in pdf
|
