Prediction : 4-bromo-2-methoxy-phenol - 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 = 203.040 
logP = 2.295 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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 acid0.235
L-Thyroxine0.207
Diiodosalicylic acid0.185
Indomethacin0.133
R-Warfarin0.111
Iodipamide0.091
Compound 20.081
Azapropazone0.080
Compound 10.079
Phenylbutazone0.073
Dansyl-L-asparagine0.071
CMPF0.042
Site 2_IIIA
Propofol0.261
L-Thyroxine0.207
Diflunisal0.187
Indoxyl sulphate0.159
(S)-Ibuprofen0.119
Dansyl-L-sarcosine0.085
Dansyl-L-norvaline0.077
Diazepam0.063
Site 3_IB
Azapropazone0.083
Fusidic acid0.065
Bilirubin0.037
Compound 30.037

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Chemical structure