Prediction : m-anisyl-4-2-4-3-methoxyphenylpiperazinoethylphenylamine - 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 2 (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 = 431.630 
logP = 5.214 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin0.301
L-Thyroxine0.299
Compound 20.259
Compound 10.253
Iodipamide0.225
Salicylic acid0.194
Diiodosalicylic acid0.180
Phenylbutazone0.179
Azapropazone0.174
Dansyl-L-asparagine0.167
R-Warfarin0.143
CMPF0.085
Site 2_IIIA
L-Thyroxine0.299
Propofol0.258
Diazepam0.246
Indoxyl sulphate0.183
Dansyl-L-sarcosine0.182
Dansyl-L-norvaline0.177
(S)-Ibuprofen0.176
Diflunisal0.172
Site 3_IB
Azapropazone0.173
Bilirubin0.134
Compound 30.096
Fusidic acid0.094

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Chemical structure