Prediction : n-4-butoxy-3-methoxy-benzoyl-6-methyl-picolinohydrazide - 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 = 357.450 
logP = 2.728 
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
Indomethacin0.346
Compound 20.321
Compound 10.314
L-Thyroxine0.244
Azapropazone0.220
Salicylic acid0.217
Iodipamide0.201
Diiodosalicylic acid0.194
Phenylbutazone0.190
R-Warfarin0.177
CMPF0.150
Dansyl-L-asparagine0.140
Site 2_IIIA
L-Thyroxine0.244
Diflunisal0.203
Propofol0.195
Indoxyl sulphate0.179
Diazepam0.172
(S)-Ibuprofen0.164
Dansyl-L-norvaline0.140
Dansyl-L-sarcosine0.128
Site 3_IB
Azapropazone0.220
Compound 30.158
Bilirubin0.153
Fusidic acid0.110

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Chemical structure