Prediction : 9-methoxyphenanthren-1-ol - 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 = 224.270 
logP = 3.363 
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
Salicylic acid0.293
L-Thyroxine0.232
Diiodosalicylic acid0.218
Indomethacin0.134
R-Warfarin0.121
Azapropazone0.078
Dansyl-L-asparagine0.078
Iodipamide0.068
Compound 20.064
Compound 10.062
Phenylbutazone0.059
CMPF0.036
Site 2_IIIA
Propofol0.333
L-Thyroxine0.232
Indoxyl sulphate0.181
Diflunisal0.179
(S)-Ibuprofen0.143
Dansyl-L-sarcosine0.095
Dansyl-L-norvaline0.085
Diazepam0.060
Site 3_IB
Azapropazone0.081
Fusidic acid0.060
Compound 30.029
Bilirubin0.024

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Chemical structure