Prediction : n-homoveratryl-4-methyl-n-o-anisyl-benzamide - 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 = 419.560 
logP = 5.169 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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
Indomethacin0.342
L-Thyroxine0.341
Compound 20.321
Compound 10.313
Salicylic acid0.286
Diiodosalicylic acid0.260
Iodipamide0.200
Azapropazone0.197
R-Warfarin0.172
Phenylbutazone0.140
Dansyl-L-asparagine0.136
CMPF0.113
Site 2_IIIA
L-Thyroxine0.341
Propofol0.273
Diflunisal0.254
(S)-Ibuprofen0.212
Diazepam0.168
Dansyl-L-sarcosine0.139
Dansyl-L-norvaline0.137
Indoxyl sulphate0.120
Site 3_IB
Azapropazone0.179
Fusidic acid0.134
Bilirubin0.127
Compound 30.092

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Chemical structure