Prediction : veratrylidene-3-veratrylideneaminopropylamine - 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 = 370.490 
logP = 3.515 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
L-Thyroxine0.303
Salicylic acid0.288
Diiodosalicylic acid0.256
Indomethacin0.222
Azapropazone0.170
Iodipamide0.153
R-Warfarin0.134
Compound 20.124
Compound 10.121
Dansyl-L-asparagine0.118
CMPF0.099
Phenylbutazone0.096
Site 2_IIIA
L-Thyroxine0.303
Propofol0.290
Diflunisal0.224
Diazepam0.220
(S)-Ibuprofen0.212
Indoxyl sulphate0.167
Dansyl-L-norvaline0.117
Dansyl-L-sarcosine0.108
Site 3_IB
Azapropazone0.176
Bilirubin0.107
Fusidic acid0.084
Compound 30.067

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Chemical structure