Prediction : 2-keto-2-methoxy-ethylphosphonic-acid - 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 = 154.070 
logP = -1.401 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 acid0.148
Diiodosalicylic acid0.118
L-Thyroxine0.111
CMPF0.098
Dansyl-L-asparagine0.091
Iodipamide0.072
Compound 20.067
Indomethacin0.066
Compound 10.065
Azapropazone0.062
Phenylbutazone0.055
R-Warfarin0.049
Site 2_IIIA
(S)-Ibuprofen0.140
Diflunisal0.128
L-Thyroxine0.111
Dansyl-L-norvaline0.099
Dansyl-L-sarcosine0.098
Propofol0.075
Diazepam0.050
Indoxyl sulphate0.022
Site 3_IB
Fusidic acid0.141
Azapropazone0.064
Compound 30.041
Bilirubin0.041

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Chemical structure