Prediction : thiobenzoic-acid-s-2-pyridyl-ester - 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 = 215.290 
logP = 3.209 
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
Salicylic acid0.209
Compound 20.189
Compound 10.185
Indomethacin0.180
Diiodosalicylic acid0.180
Iodipamide0.167
Dansyl-L-asparagine0.149
Azapropazone0.139
Phenylbutazone0.121
R-Warfarin0.110
L-Thyroxine0.101
CMPF0.093
Site 2_IIIA
Indoxyl sulphate0.172
Dansyl-L-sarcosine0.172
Dansyl-L-norvaline0.168
Diflunisal0.161
(S)-Ibuprofen0.151
Propofol0.138
Diazepam0.117
L-Thyroxine0.101
Site 3_IB
Azapropazone0.149
Compound 30.125
Bilirubin0.097
Fusidic acid0.061

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Chemical structure