Prediction : 2-4-methylphenoxyacetic-acid-11-diketothiolan-3-yl-ester - 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: Non albumin ligand (prediction accuracy: 92.1%)




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





Calculated physicochemical properties:

Molecular Weight = 284.360 
logP = 1.728 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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-Thyroxine0.261
Salicylic acid0.222
Indomethacin0.209
Diiodosalicylic acid0.195
Dansyl-L-asparagine0.155
Azapropazone0.154
R-Warfarin0.153
Iodipamide0.134
Compound 20.130
Compound 10.121
CMPF0.103
Phenylbutazone0.080
Site 2_IIIA
L-Thyroxine0.261
Propofol0.221
Diflunisal0.195
(S)-Ibuprofen0.192
Dansyl-L-norvaline0.164
Dansyl-L-sarcosine0.151
Indoxyl sulphate0.125
Diazepam0.107
Site 3_IB
Azapropazone0.159
Fusidic acid0.130
Compound 30.094
Bilirubin0.083

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Chemical structure