Prediction : 3-2-hydroxyethyl-24-diketo-1h-pyrimidine-6-carboxylic-acid - 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 = 200.170 
logP = -1.511 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 1 
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
Azapropazone0.244
Compound 20.235
Compound 10.223
Indomethacin0.213
Iodipamide0.208
CMPF0.180
Phenylbutazone0.173
Salicylic acid0.152
Diiodosalicylic acid0.135
Dansyl-L-asparagine0.133
L-Thyroxine0.120
R-Warfarin0.077
Site 2_IIIA
Diazepam0.146
Dansyl-L-norvaline0.141
Diflunisal0.140
Dansyl-L-sarcosine0.128
L-Thyroxine0.120
(S)-Ibuprofen0.119
Indoxyl sulphate0.073
Propofol0.069
Site 3_IB
Azapropazone0.245
Bilirubin0.147
Compound 30.103
Fusidic acid0.086

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Chemical structure