Prediction : 5-22-diphenylethyl-3-3-pyridyl-124-oxadiazole - 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 = 327.410 
logP = 3.770 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 10.227
Compound 20.213
Indomethacin0.199
Iodipamide0.185
Azapropazone0.181
R-Warfarin0.175
L-Thyroxine0.160
CMPF0.148
Phenylbutazone0.135
Dansyl-L-asparagine0.108
Salicylic acid0.104
Diiodosalicylic acid0.102
Site 2_IIIA
(S)-Ibuprofen0.189
Diazepam0.181
L-Thyroxine0.160
Propofol0.144
Indoxyl sulphate0.125
Diflunisal0.123
Dansyl-L-norvaline0.107
Dansyl-L-sarcosine0.100
Site 3_IB
Azapropazone0.186
Bilirubin0.166
Compound 30.153
Fusidic acid0.058

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Chemical structure