Prediction : 1-2-4-methyl-2-nitro-phenoxyethylimidazole - albumin

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Reference

When using this server please cite the following paper:

Zsila F, Bikadi Z, Malik D, Hari P, Pechan I, Berces A, Hazai E.

Evaluation of drug-human serum albumin binding interactions with support vector machine aided online automated docking.

Bioinformatics. 2011 May 18.



Prediction summary

SVM prediction results:


SVM : albumin prediction

Prediction result: Albumin ligand (prediction accuracy: 92.1%), binding site 2 (prediction accuracy: 80.0%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 247.280 
logP = 1.936 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


Ligand Similarity:

In the following tables the similarities of the query compound to the original X-Ray compunds are presented. Similarity is calculated based on Tanimoto fingerprints. The value ranges from 0 to 1, with 1 being identical to the original X-Ray compound.

Site 1_IIA
L-Thyroxine0.245
Azapropazone0.236
Indomethacin0.231
Salicylic acid0.202
Diiodosalicylic acid0.188
Iodipamide0.174
Dansyl-L-asparagine0.166
Compound 20.162
Compound 10.159
Phenylbutazone0.140
R-Warfarin0.110
CMPF0.101
Site 2_IIIA
L-Thyroxine0.245
Propofol0.188
Dansyl-L-norvaline0.176
Diflunisal0.171
Dansyl-L-sarcosine0.163
(S)-Ibuprofen0.153
Indoxyl sulphate0.146
Diazepam0.132
Site 3_IB
Azapropazone0.237
Compound 30.112
Bilirubin0.098
Fusidic acid0.081

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Chemical structure