Prediction : 1-4-4-acetylphenylpiperazino-3-23-dimethylphenoxypropan-1-one - 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 = 380.530 
logP = 3.669 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.312
L-Thyroxine0.293
Iodipamide0.293
Salicylic acid0.265
Compound 20.256
Compound 10.250
Diiodosalicylic acid0.243
Dansyl-L-asparagine0.221
Phenylbutazone0.219
Azapropazone0.214
R-Warfarin0.194
CMPF0.135
Site 2_IIIA
L-Thyroxine0.293
Diazepam0.278
Propofol0.266
Diflunisal0.230
Dansyl-L-norvaline0.227
(S)-Ibuprofen0.221
Dansyl-L-sarcosine0.216
Indoxyl sulphate0.147
Site 3_IB
Azapropazone0.220
Bilirubin0.156
Compound 30.105
Fusidic acid0.104

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Chemical structure