GUSAR software was developed to create QSAR/QSPR models on the basis of the appropriate training sets represented as SDfile contained data about chemical structures and endpoint in quantitative terms.
ACUTE RAT TOXICITY PREDICTION
In silico prediction of LD50 values for rats with four types of administration (oral, intravenous, intraperitoneal, subcutaneous, inhalation) by GUSAR software. The training sets were created on the basis of data from SYMYX MDL Toxicity Database. They include the information about ~10000 chemical structures with data on acute rat’s toxicity represented on the LD50 values (log10 (mmol/kg)).
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DRAW STRUCTURE
Administration
|
N train
|
N test
|
N models
|
R2
|
Q2
|
R2 test
|
RMSE test
|
Coverage, %
|
Oral
|
6280
|
2692
|
40
|
0.61
|
0.57
|
0.59
|
0.57
|
97.5
|
Intraperitoneal
|
2480
|
1065
|
68
|
0.66
|
0.56
|
0.57
|
0.57
|
96.1
|
Intravenous
|
920
|
394
|
50
|
0.73
|
0.66
|
0.63
|
0.62
|
99.2
|
Subcutaneous
|
759
|
325
|
7
|
0.69
|
0.59
|
0.50
|
0.69
|
92.0
|
CHARACTERISTICS OF QSAR MODELS FOR RAT LD50 VALUES PREDICTIONS
N train - number of compounds in the training set;
N test - number of compounds in the test set;
R2 - average R2 of the models calculated for the appropriate training set;
Q2 - average Q2 of the models calculated for the appropriate training set;
Coverage - % compounds from the test set in Applicability Domain.