Prediction : m-tolyl-2-nitrophenylthioamine - 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 = 260.340 
logP = 4.187 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Dansyl-L-asparagine0.256
Iodipamide0.164
Azapropazone0.142
Diiodosalicylic acid0.141
Salicylic acid0.138
Phenylbutazone0.133
Compound 20.133
Indomethacin0.131
L-Thyroxine0.131
Compound 10.130
R-Warfarin0.085
CMPF0.081
Site 2_IIIA
Dansyl-L-sarcosine0.302
Dansyl-L-norvaline0.276
Propofol0.146
(S)-Ibuprofen0.133
L-Thyroxine0.131
Indoxyl sulphate0.120
Diazepam0.108
Diflunisal0.106
Site 3_IB
Compound 30.141
Azapropazone0.141
Bilirubin0.075
Fusidic acid0.055

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Chemical structure