Prediction : n-2-ketotetrahydrothiophen-3-ylnicotinamide - 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 = 222.290 
logP = 0.276 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 20.288
Compound 10.282
Indomethacin0.264
Iodipamide0.205
Azapropazone0.195
Dansyl-L-asparagine0.174
L-Thyroxine0.162
Phenylbutazone0.156
Salicylic acid0.139
Diiodosalicylic acid0.133
R-Warfarin0.100
CMPF0.091
Site 2_IIIA
Dansyl-L-norvaline0.176
Dansyl-L-sarcosine0.164
L-Thyroxine0.162
Diazepam0.150
Diflunisal0.138
Indoxyl sulphate0.124
(S)-Ibuprofen0.117
Propofol0.096
Site 3_IB
Azapropazone0.195
Compound 30.170
Bilirubin0.146
Fusidic acid0.099

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Chemical structure