Prediction : 1-1-2-4-methoxyphenylethyl-25-dimethyl-pyrrol-3-yl-2-6-trifluoromethyl-124triazolo43-apyridin-3-ylthioethanone - 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 = 488.580 
logP = 5.583 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.400
Azapropazone0.300
Compound 20.283
Compound 10.263
Iodipamide0.197
L-Thyroxine0.195
Phenylbutazone0.169
Diiodosalicylic acid0.156
Salicylic acid0.155
Dansyl-L-asparagine0.142
R-Warfarin0.127
CMPF0.121
Site 2_IIIA
L-Thyroxine0.195
Diazepam0.179
Indoxyl sulphate0.170
Diflunisal0.169
Dansyl-L-norvaline0.142
Dansyl-L-sarcosine0.138
Propofol0.128
(S)-Ibuprofen0.117
Site 3_IB
Azapropazone0.302
Bilirubin0.200
Compound 30.179
Fusidic acid0.091

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Chemical structure