Prediction : 3r-3-2-phenoxyacetylamino-3-phenyl-propionic-acid-methyl-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 = 313.380 
logP = 2.654 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
L-Thyroxine0.392
Compound 10.327
Compound 20.312
Indomethacin0.293
Azapropazone0.223
R-Warfarin0.214
Salicylic acid0.212
Diiodosalicylic acid0.207
Iodipamide0.196
Dansyl-L-asparagine0.187
CMPF0.176
Phenylbutazone0.169
Site 2_IIIA
L-Thyroxine0.392
(S)-Ibuprofen0.277
Propofol0.247
Diflunisal0.226
Dansyl-L-norvaline0.182
Diazepam0.166
Dansyl-L-sarcosine0.162
Indoxyl sulphate0.113
Site 3_IB
Azapropazone0.224
Fusidic acid0.184
Bilirubin0.152
Compound 30.128

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Chemical structure