Prediction : 2-4-3-methoxyphenyl-5-4-pyridyl-124-triazol-3-ylthioacetamide - 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 = 341.430 
logP = 1.885 
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
Indomethacin0.267
Azapropazone0.236
Compound 20.195
Compound 10.191
L-Thyroxine0.175
Dansyl-L-asparagine0.166
Iodipamide0.155
Salicylic acid0.152
Phenylbutazone0.139
Diiodosalicylic acid0.138
R-Warfarin0.114
CMPF0.101
Site 2_IIIA
Indoxyl sulphate0.213
L-Thyroxine0.175
Dansyl-L-norvaline0.168
Dansyl-L-sarcosine0.164
Diazepam0.157
Diflunisal0.142
(S)-Ibuprofen0.141
Propofol0.125
Site 3_IB
Azapropazone0.242
Compound 30.181
Bilirubin0.119
Fusidic acid0.080

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Chemical structure