Prediction : 2-24-dimethoxyphenylacetic-acid-35-dimethylisoxazol-4-ylmethyl-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 = 305.360 
logP = 2.153 
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
Indomethacin0.299
L-Thyroxine0.280
Compound 20.214
Compound 10.210
Azapropazone0.203
Diiodosalicylic acid0.201
Salicylic acid0.195
R-Warfarin0.189
CMPF0.176
Iodipamide0.141
Phenylbutazone0.107
Dansyl-L-asparagine0.099
Site 2_IIIA
L-Thyroxine0.280
(S)-Ibuprofen0.268
Diflunisal0.243
Propofol0.223
Diazepam0.141
Indoxyl sulphate0.121
Dansyl-L-norvaline0.104
Dansyl-L-sarcosine0.085
Site 3_IB
Azapropazone0.203
Fusidic acid0.146
Compound 30.142
Bilirubin0.124

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Chemical structure