Prediction : acetic-acid-3-4-methoxyphenyl-4-thioxo-chromen-7-yl-ester - 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%)




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





Calculated physicochemical properties:

Molecular Weight = 326.390 
logP = 3.517 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
R-Warfarin0.313
Salicylic acid0.212
L-Thyroxine0.208
Diiodosalicylic acid0.186
Indomethacin0.178
CMPF0.169
Azapropazone0.151
Dansyl-L-asparagine0.129
Compound 10.124
Iodipamide0.123
Compound 20.115
Phenylbutazone0.091
Site 2_IIIA
Diflunisal0.256
Propofol0.222
L-Thyroxine0.208
(S)-Ibuprofen0.152
Dansyl-L-sarcosine0.138
Dansyl-L-norvaline0.129
Indoxyl sulphate0.129
Diazepam0.100
Site 3_IB
Azapropazone0.155
Compound 30.112
Fusidic acid0.110
Bilirubin0.088

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Chemical structure