Prediction : 5e-1-o-tolyl-5-1-2r-tetrahydrofuran-2-ylmethylaminoethylidenebarbituric-acid - 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 = 343.420 
logP = 1.492 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Phenylbutazone0.310
Iodipamide0.298
Compound 20.284
Compound 10.267
Azapropazone0.220
Dansyl-L-asparagine0.196
Indomethacin0.192
L-Thyroxine0.162
CMPF0.124
Diiodosalicylic acid0.119
R-Warfarin0.116
Salicylic acid0.115
Site 2_IIIA
Diazepam0.217
Dansyl-L-norvaline0.193
Dansyl-L-sarcosine0.170
L-Thyroxine0.162
(S)-Ibuprofen0.157
Diflunisal0.124
Indoxyl sulphate0.108
Propofol0.105
Site 3_IB
Azapropazone0.215
Bilirubin0.190
Compound 30.137
Fusidic acid0.136

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Chemical structure