Prediction : 2s-2-2-phenylphenoxypropionate - 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 = 241.280 
logP = 2.701 
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
Salicylic acid0.343
Diiodosalicylic acid0.284
L-Thyroxine0.278
Indomethacin0.204
R-Warfarin0.180
Dansyl-L-asparagine0.156
Azapropazone0.149
Iodipamide0.148
Compound 20.147
Compound 10.144
CMPF0.127
Phenylbutazone0.091
Site 2_IIIA
Propofol0.349
Diflunisal0.333
L-Thyroxine0.278
(S)-Ibuprofen0.274
Dansyl-L-norvaline0.168
Dansyl-L-sarcosine0.152
Indoxyl sulphate0.130
Diazepam0.101
Site 3_IB
Azapropazone0.154
Fusidic acid0.147
Bilirubin0.073
Compound 30.072

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Chemical structure