Prediction : 26-difluorophenyl-2s6r-26-dimethylpiperidinomethanone - 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 = 253.320 
logP = 3.327 
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
Compound 20.434
Compound 10.382
Iodipamide0.303
Diiodosalicylic acid0.244
Salicylic acid0.241
Indomethacin0.239
Phenylbutazone0.216
L-Thyroxine0.187
Azapropazone0.155
Dansyl-L-asparagine0.139
R-Warfarin0.130
CMPF0.104
Site 2_IIIA
Diflunisal0.305
(S)-Ibuprofen0.188
L-Thyroxine0.187
Propofol0.177
Diazepam0.153
Dansyl-L-norvaline0.148
Dansyl-L-sarcosine0.123
Indoxyl sulphate0.083
Site 3_IB
Azapropazone0.160
Fusidic acid0.127
Bilirubin0.113
Compound 30.111

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Chemical structure