Prediction : 1-1-1-4-fluorobenzyltetrazol-5-ylmethyl-4-piperidyl-5-trifluoromethylbenzotriazole - 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 = 460.490 
logP = 4.132 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.312
Compound 10.306
Indomethacin0.303
Azapropazone0.301
L-Thyroxine0.196
Iodipamide0.187
Diiodosalicylic acid0.163
Phenylbutazone0.147
Salicylic acid0.139
Dansyl-L-asparagine0.122
R-Warfarin0.117
CMPF0.110
Site 2_IIIA
L-Thyroxine0.196
Indoxyl sulphate0.193
Diflunisal0.179
Propofol0.144
(S)-Ibuprofen0.144
Diazepam0.130
Dansyl-L-norvaline0.122
Dansyl-L-sarcosine0.099
Site 3_IB
Azapropazone0.292
Bilirubin0.155
Compound 30.148
Fusidic acid0.119

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Chemical structure