Prediction : m-tolylo-tolyldiazene - 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 = 210.300 
logP = 5.172 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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 acid0.224
Iodipamide0.219
Diiodosalicylic acid0.181
Indomethacin0.149
Azapropazone0.145
Compound 20.143
Compound 10.139
Phenylbutazone0.126
L-Thyroxine0.123
Dansyl-L-asparagine0.122
R-Warfarin0.095
CMPF0.073
Site 2_IIIA
Propofol0.222
(S)-Ibuprofen0.194
Diazepam0.157
Diflunisal0.155
Dansyl-L-sarcosine0.146
Dansyl-L-norvaline0.132
Indoxyl sulphate0.132
L-Thyroxine0.123
Site 3_IB
Azapropazone0.151
Compound 30.073
Bilirubin0.057
Fusidic acid0.050

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Chemical structure