Prediction : 2r-2-5z-5-4-chlorobenzylidene-4-keto-2-thioxo-thiazolidin-3-yl-3-methyl-butyric-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 = 355.890 
logP = 4.602 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 1 
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
Azapropazone0.201
Indomethacin0.193
L-Thyroxine0.188
Compound 10.181
Compound 20.179
Iodipamide0.173
Dansyl-L-asparagine0.161
R-Warfarin0.127
Salicylic acid0.123
Diiodosalicylic acid0.120
CMPF0.120
Phenylbutazone0.118
Site 2_IIIA
L-Thyroxine0.188
Diazepam0.177
Dansyl-L-norvaline0.156
(S)-Ibuprofen0.150
Dansyl-L-sarcosine0.140
Diflunisal0.131
Propofol0.120
Indoxyl sulphate0.068
Site 3_IB
Azapropazone0.191
Bilirubin0.184
Fusidic acid0.149
Compound 30.144

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Chemical structure