Prediction : 5r-5-hydroxy-3-methyl-5-trifluoromethyl-2-pyrazolin-1-yl-3-hydroxyphenylmethanone - 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 = 288.250 
logP = 1.369 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
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
Compound 20.306
Compound 10.294
Indomethacin0.223
Iodipamide0.207
Azapropazone0.197
Phenylbutazone0.190
Salicylic acid0.187
L-Thyroxine0.183
Diiodosalicylic acid0.177
R-Warfarin0.153
Dansyl-L-asparagine0.136
CMPF0.122
Site 2_IIIA
L-Thyroxine0.183
Diflunisal0.178
Propofol0.158
Diazepam0.157
(S)-Ibuprofen0.141
Dansyl-L-norvaline0.137
Dansyl-L-sarcosine0.119
Indoxyl sulphate0.110
Site 3_IB
Azapropazone0.203
Bilirubin0.157
Fusidic acid0.128
Compound 30.121

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Chemical structure