Prediction : 58-dimethyl-3-morpholino-1-phenethyltetrazol-5-ylmethylcarbostyril - 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 = 444.590 
logP = 2.443 
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
Indomethacin0.342
Compound 20.339
Compound 10.333
Azapropazone0.269
L-Thyroxine0.191
Iodipamide0.189
R-Warfarin0.170
Dansyl-L-asparagine0.145
Phenylbutazone0.137
Diiodosalicylic acid0.136
Salicylic acid0.134
CMPF0.128
Site 2_IIIA
L-Thyroxine0.191
Indoxyl sulphate0.170
Diazepam0.162
Propofol0.152
Diflunisal0.151
Dansyl-L-norvaline0.151
Dansyl-L-sarcosine0.147
(S)-Ibuprofen0.145
Site 3_IB
Azapropazone0.255
Bilirubin0.176
Compound 30.155
Fusidic acid0.111

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Chemical structure