Prediction : magnesium-2-4-chloro-2-methyl-phenoxyacetate - 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%)

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

Calculated physicochemical properties:

Molecular Weight	=	199.620
logP	=	1.956
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	3

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 acid	0.365
Diiodosalicylic acid	0.299
L-Thyroxine	0.264
Indomethacin	0.259
R-Warfarin	0.177
Iodipamide	0.135
Dansyl-L-asparagine	0.125
Compound 2	0.116
Azapropazone	0.116
CMPF	0.114
Compound 1	0.113
Phenylbutazone	0.069

Site 2_IIIA
Propofol	0.350
L-Thyroxine	0.264
Diflunisal	0.258
(S)-Ibuprofen	0.254
Diazepam	0.157
Dansyl-L-sarcosine	0.147
Dansyl-L-norvaline	0.134
Indoxyl sulphate	0.113

Site 3_IB
Azapropazone	0.120
Fusidic acid	0.110
Compound 3	0.073
Bilirubin	0.064

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Chemical structure