Prediction : 2-2-methylphenoxy-n-4-oxazolo45-bpyridin-2-ylphenylacetamide - 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 = 359.410 
logP = 3.645 
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
Indomethacin0.278
Compound 20.251
Iodipamide0.245
Compound 10.236
Azapropazone0.207
Phenylbutazone0.203
Salicylic acid0.180
R-Warfarin0.179
CMPF0.167
Diiodosalicylic acid0.165
L-Thyroxine0.154
Dansyl-L-asparagine0.141
Site 2_IIIA
Diazepam0.215
Diflunisal0.180
Dansyl-L-sarcosine0.155
Indoxyl sulphate0.155
L-Thyroxine0.154
Dansyl-L-norvaline0.136
Propofol0.132
(S)-Ibuprofen0.111
Site 3_IB
Azapropazone0.212
Compound 30.146
Bilirubin0.143
Fusidic acid0.060

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Chemical structure