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
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
|
.predictions
.back
%h1
%img{:src=>"/images/arrow_left_float.png", :alt=>"<"}
%a{:href => to('/predict')} New Prediction
/ displays all prediction results
.overview
%table{:width=>"100%", :cellspacing=>"1", :id=>"overview"}
%thead
%tr
%caption
%h2 Prediction Results:
%tbody
%tr
%td{:id=>"compound"}
%a{:href => to("/prediction/#{CGI.escape(@compound.uri)}/details"), :id=>"linkCompound", :target=>"details_overview"}
%img{:src=>"#{@compound.uri}/image", :alt=>"Compound image not available", :width=>"150", :height=>"150"}
%br
%br
%img{:src=>"/images/arrow_up_float.png", :alt=>"^"}
:javascript
$(function() {
$("a#linkCompound").on('click', function(e) {
$('#iframe_overview').bPopup();
});
});
- count=0
/ var for rule to load neighbors page.
- @@neighbors_available = 1
- @@predictions.each do |pa|
/ prediction of one model
- pa.each do |p|
- $logger.debug "inspect p: #{p.inspect}\n"
- $logger.debug "inspect data_entries: #{p.data_entries}\n"
/ p.data_entries > 1 = neighbors available
- p.data_entries.length > 1 ? @@neighbors_available = p.data_entries.length : @@neighbors_available
/ prevent conversion of nil
- c = p.data_entries[0][0] != nil ? p.data_entries[0][0] : ''
- $logger.debug "inspect c: #{c.inspect}\n"
- case c
- when /(0|false)/
- c = "non-carcinogen"
- when /(1|true)/
- c = "carcinogen"
- else
- c = Array.new
- c[0] = p.data_entries[0][0].round(3)
%td
%b{:class => "title"}
= @@prediction_models[count].title.split(" ").first
%br
%br
/ classification, regression
%b Type:
%br
%b Result:
%b{:class => c[0]}
- if c.class == String
= (c != '' ? c : "No prediction result.")
- else
= (c[0] != '' ? c[0] : "No prediction result.")
/ title must be empty for tooltip
%a{:href=>"#result", :title=>"", :id=>"result"}
%img{:src=>"/images/info_white.png"}
.tooltip{:style=>"font-weight: normal; font-size: 1em; width: 50%; text-align: left;"}
%dt
Result
%dd
%code lazar
calculates searches the training dataset for similar compounds (neighbors)
and calculates the prediction from their measured activities. lazar
calculates predictions using
%ul
%li a majority vote (weighted by compound similarity) for
%em classification
(
%a{:href=>"http://www.in-silico.de/articles/modi020905.pdf"} original publication
)
%li a local QSAR model based on neighbors for
%em regression
(
%a{:href=>"http://www.in-silico.de/articles/mh_tf.pdf"} original publication
)
Please keep in mind that predictions are based on the measured activities of neighbors.
%br
.confidence
%b Confidence:
= p.data_entries[0][1] != nil ? p.data_entries[0][1].round(3) : ""
/ title must be empty for tooltip
%a{:href=>"#confidence", :title=>"", :id=>"confidence"}
%img{:src=>"/images/info_white.png"}
.tooltip{:style=>"font-weight: normal; font-size: 1em; width: 50%; text-align: left;"}
%dt
Confidence
%dd
Indicates the applicability domain of a model.
Predictions with a high confidence can be expected to be more reliable than predictions
with low confidence.
Confidence values may take any value between 0 and 1.
For most models confidence > 0.025 is a sensible (hard) cutoff to distiguish between
reliable and unreliable predictions.
%br
%a{:href=> "#tabs", :id=>"link#{count}"}
%img{:src=>"/images/arrow_down_float.png", :alt=>"v"}
:javascript
$("a#link#{count}").click(function () {
$(".results").show();
document.getElementById('tabs').focus();
$("#tabs").tabs({ active: "#{count}" });
});
- count+=1
- if @@neighbors_available > 1
= haml :neighbors, :layout => false
- else
%h2
no neighbors available
%iframe{:id=>"iframe_overview", :name=>"details_overview", :height=>"90%", :width=>"90%", :style=>"display:none;border:0px"}
|
