Prediction : n-4-acetamidophenyl-2-phenoxy-nicotinamide - 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 = 347.400 
logP = 2.684 
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
Compound 20.290
Indomethacin0.280
Compound 10.277
Iodipamide0.273
Azapropazone0.210
Salicylic acid0.209
Phenylbutazone0.206
L-Thyroxine0.199
Diiodosalicylic acid0.186
Dansyl-L-asparagine0.166
R-Warfarin0.138
CMPF0.087
Site 2_IIIA
L-Thyroxine0.199
Diazepam0.189
Dansyl-L-sarcosine0.187
Diflunisal0.179
Dansyl-L-norvaline0.168
Indoxyl sulphate0.163
Propofol0.155
(S)-Ibuprofen0.118
Site 3_IB
Azapropazone0.199
Compound 30.170
Bilirubin0.136
Fusidic acid0.094

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Chemical structure