Prediction : 7-methyl-6-5-p-tolyl-134-oxadiazol-2-ylmethylthio-13dioxolo45-gquinoline - 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 = 391.480 
logP = 5.127 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.252
Compound 20.184
Azapropazone0.182
Compound 10.176
R-Warfarin0.142
Iodipamide0.138
L-Thyroxine0.133
Salicylic acid0.131
Diiodosalicylic acid0.127
Phenylbutazone0.124
Dansyl-L-asparagine0.122
CMPF0.102
Site 2_IIIA
Indoxyl sulphate0.185
L-Thyroxine0.133
Dansyl-L-sarcosine0.128
Dansyl-L-norvaline0.127
Diazepam0.125
Diflunisal0.125
Propofol0.109
(S)-Ibuprofen0.074
Site 3_IB
Azapropazone0.190
Compound 30.181
Bilirubin0.144
Fusidic acid0.049

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Chemical structure