Prediction : 5-methyl-n-o-cumenyl-3-phenyl-isoxazole-4-carboxamide - 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 1 (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 = 320.420 
logP = 4.355 
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
Compound 20.273
Compound 10.262
Iodipamide0.249
Phenylbutazone0.211
Indomethacin0.201
Azapropazone0.198
CMPF0.172
Dansyl-L-asparagine0.156
R-Warfarin0.149
L-Thyroxine0.128
Salicylic acid0.123
Diiodosalicylic acid0.119
Site 2_IIIA
Diazepam0.256
Diflunisal0.210
Dansyl-L-sarcosine0.167
Dansyl-L-norvaline0.158
(S)-Ibuprofen0.152
Propofol0.136
L-Thyroxine0.128
Indoxyl sulphate0.095
Site 3_IB
Azapropazone0.198
Compound 30.167
Bilirubin0.148
Fusidic acid0.076

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Chemical structure