Prediction : 1-ethyl-2-4-methylphenoxymethylbenzimidazole - 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 = 266.370 
logP = 4.360 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Indomethacin0.333
Azapropazone0.314
Compound 20.253
Salicylic acid0.247
L-Thyroxine0.234
Compound 10.233
Diiodosalicylic acid0.227
Iodipamide0.219
Phenylbutazone0.159
Dansyl-L-asparagine0.147
R-Warfarin0.126
CMPF0.096
Site 2_IIIA
L-Thyroxine0.234
Diflunisal0.215
Indoxyl sulphate0.205
Propofol0.196
Diazepam0.170
(S)-Ibuprofen0.159
Dansyl-L-norvaline0.156
Dansyl-L-sarcosine0.143
Site 3_IB
Azapropazone0.324
Compound 30.118
Bilirubin0.109
Fusidic acid0.083

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Chemical structure