Prediction : 2-2-methyl-4-piperonyl-phenoxyacetic-acid-ethyl-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: 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 = 328.390 
logP = 4.312 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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-Thyroxine0.315
Salicylic acid0.240
Indomethacin0.211
Diiodosalicylic acid0.209
R-Warfarin0.208
Azapropazone0.150
Compound 20.137
Compound 10.134
CMPF0.132
Dansyl-L-asparagine0.120
Iodipamide0.114
Phenylbutazone0.081
Site 2_IIIA
L-Thyroxine0.315
Propofol0.310
(S)-Ibuprofen0.220
Diflunisal0.218
Diazepam0.148
Dansyl-L-sarcosine0.121
Dansyl-L-norvaline0.120
Indoxyl sulphate0.110
Site 3_IB
Azapropazone0.155
Fusidic acid0.124
Bilirubin0.090
Compound 30.076

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Chemical structure