Prediction : 3-34-dimethoxyphenyl-5-35-dimethylbenzylthio-4-3-methoxypropyl-124-triazole - 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 = 427.620 
logP = 4.863 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin0.250
Azapropazone0.222
L-Thyroxine0.210
Iodipamide0.169
Dansyl-L-asparagine0.168
Compound 20.165
Compound 10.162
Salicylic acid0.155
Diiodosalicylic acid0.149
Phenylbutazone0.148
R-Warfarin0.117
CMPF0.110
Site 2_IIIA
L-Thyroxine0.210
Dansyl-L-norvaline0.183
Diazepam0.164
Diflunisal0.159
Propofol0.153
Dansyl-L-sarcosine0.148
Indoxyl sulphate0.147
(S)-Ibuprofen0.137
Site 3_IB
Azapropazone0.228
Compound 30.156
Bilirubin0.127
Fusidic acid0.090

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Chemical structure