Prediction : n-2-furfuryl-n-4-phenylthiazol-2-ylpropionamide - 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 = 312.420 
logP = 3.746 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 10.246
Compound 20.244
Phenylbutazone0.234
CMPF0.189
Iodipamide0.187
Dansyl-L-asparagine0.180
Azapropazone0.178
Indomethacin0.174
R-Warfarin0.167
L-Thyroxine0.159
Salicylic acid0.113
Diiodosalicylic acid0.110
Site 2_IIIA
Diazepam0.164
L-Thyroxine0.159
Dansyl-L-norvaline0.158
Dansyl-L-sarcosine0.142
Diflunisal0.133
(S)-Ibuprofen0.124
Propofol0.102
Indoxyl sulphate0.094
Site 3_IB
Compound 30.336
Bilirubin0.191
Azapropazone0.183
Fusidic acid0.104

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Chemical structure