Prediction : 4-4-allyl-5-2-methyl-3-furyl-124-triazol-3-ylthiomethyl-2-3-fluorophenyloxazole - 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 = 396.480 
logP = 4.314 
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
CMPF0.187
Azapropazone0.170
Compound 20.167
Compound 10.157
Iodipamide0.152
Indomethacin0.150
R-Warfarin0.142
Phenylbutazone0.135
Dansyl-L-asparagine0.133
Diiodosalicylic acid0.104
Salicylic acid0.100
L-Thyroxine0.098
Site 2_IIIA
Diazepam0.150
Diflunisal0.142
Dansyl-L-norvaline0.134
Dansyl-L-sarcosine0.130
Indoxyl sulphate0.100
L-Thyroxine0.098
Propofol0.092
(S)-Ibuprofen0.088
Site 3_IB
Compound 30.178
Bilirubin0.166
Azapropazone0.166
Fusidic acid0.068

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Chemical structure