Prediction : 3-methyleneoxiran-2-one - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 70.050 
logP = 0.170 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Salicylic acid0.136
Diiodosalicylic acid0.103
L-Thyroxine0.077
Iodipamide0.059
Dansyl-L-asparagine0.059
CMPF0.057
Indomethacin0.049
Azapropazone0.048
Compound 20.043
Compound 10.041
Phenylbutazone0.040
R-Warfarin0.035
Site 2_IIIA
(S)-Ibuprofen0.128
Diflunisal0.101
Dansyl-L-sarcosine0.085
L-Thyroxine0.077
Propofol0.071
Dansyl-L-norvaline0.065
Diazepam0.026
Indoxyl sulphate0.012
Site 3_IB
Fusidic acid0.164
Azapropazone0.037
Compound 30.034
Bilirubin0.031

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Chemical structure