Prediction : 4-3-fluoro-4-methoxy-phenyl-hydroxy-methylene-5-4-pyridyl-1-3-pyridylmethylpyrrolidine-23-quinone - 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 = 419.440 
logP = 1.682 
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
Compound 10.321
Compound 20.315
Indomethacin0.307
Azapropazone0.271
Iodipamide0.212
L-Thyroxine0.209
Phenylbutazone0.188
R-Warfarin0.172
Dansyl-L-asparagine0.154
Diiodosalicylic acid0.153
Salicylic acid0.152
CMPF0.119
Site 2_IIIA
L-Thyroxine0.209
Diflunisal0.190
Diazepam0.169
Dansyl-L-norvaline0.155
Indoxyl sulphate0.151
(S)-Ibuprofen0.132
Dansyl-L-sarcosine0.126
Propofol0.119
Site 3_IB
Bilirubin0.279
Azapropazone0.258
Compound 30.247
Fusidic acid0.165

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Chemical structure