Prediction : n-4-4-difluoromethoxyphenyl-5-methyl-thiazol-2-yl-24-diketo-13-dimethyl-pyrido23-dpyrimidine-6-carboxamide - 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 = 473.500 
logP = 1.761 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Azapropazone0.291
Compound 20.274
Indomethacin0.272
Compound 10.270
Phenylbutazone0.214
Iodipamide0.206
L-Thyroxine0.171
Dansyl-L-asparagine0.164
R-Warfarin0.163
Salicylic acid0.133
CMPF0.132
Diiodosalicylic acid0.130
Site 2_IIIA
L-Thyroxine0.171
Diflunisal0.167
Dansyl-L-norvaline0.165
Dansyl-L-sarcosine0.144
Diazepam0.142
Indoxyl sulphate0.116
(S)-Ibuprofen0.092
Propofol0.090
Site 3_IB
Compound 30.389
Azapropazone0.301
Bilirubin0.226
Fusidic acid0.110

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Chemical structure