Prediction : 5-4-ethoxy-2-nitro-phenylfurfural - 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 = 261.250 
logP = 3.021 
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
Salicylic acid0.222
Diiodosalicylic acid0.209
CMPF0.194
Indomethacin0.193
R-Warfarin0.188
Azapropazone0.186
L-Thyroxine0.181
Iodipamide0.179
Compound 20.141
Compound 10.133
Phenylbutazone0.130
Dansyl-L-asparagine0.116
Site 2_IIIA
Diflunisal0.250
L-Thyroxine0.181
Diazepam0.161
Propofol0.146
(S)-Ibuprofen0.129
Dansyl-L-sarcosine0.122
Dansyl-L-norvaline0.115
Indoxyl sulphate0.114
Site 3_IB
Azapropazone0.181
Compound 30.131
Bilirubin0.111
Fusidic acid0.080

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Chemical structure