Prediction : 2-34-dichlorophenyl-11-diketo-3-methyl-13-thiazinan-4-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: 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 = 308.200 
logP = 2.224 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Indomethacin0.238
Compound 20.203
Compound 10.199
Iodipamide0.166
Dansyl-L-asparagine0.165
L-Thyroxine0.146
Azapropazone0.137
Phenylbutazone0.135
Diiodosalicylic acid0.124
Salicylic acid0.120
R-Warfarin0.101
CMPF0.075
Site 2_IIIA
Diazepam0.171
Dansyl-L-norvaline0.167
Dansyl-L-sarcosine0.162
L-Thyroxine0.146
(S)-Ibuprofen0.135
Propofol0.116
Diflunisal0.114
Indoxyl sulphate0.103
Site 3_IB
Bilirubin0.145
Compound 30.133
Azapropazone0.130
Fusidic acid0.080

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Chemical structure