Prediction : 2-hydroxy-5-octylsulfonyl-n-4-trifluoromethylphenylbenzamide - 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 = 457.560 
logP = 5.969 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Iodipamide0.280
Compound 20.256
Compound 10.245
Indomethacin0.235
Dansyl-L-asparagine0.234
Phenylbutazone0.232
Salicylic acid0.205
Azapropazone0.197
Diiodosalicylic acid0.193
L-Thyroxine0.162
R-Warfarin0.134
CMPF0.097
Site 2_IIIA
Dansyl-L-norvaline0.247
Dansyl-L-sarcosine0.247
Diazepam0.194
Diflunisal0.185
Indoxyl sulphate0.164
L-Thyroxine0.162
Propofol0.156
(S)-Ibuprofen0.122
Site 3_IB
Azapropazone0.187
Bilirubin0.147
Compound 30.135
Fusidic acid0.119

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Chemical structure