Prediction : 1-methyl-4-2-1-naphthylvinyl-36-dihydro-2h-pyridine-hydrochloride - 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 = 249.380 
logP = 3.783 
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 20.174
Iodipamide0.174
Compound 10.170
L-Thyroxine0.168
Phenylbutazone0.153
Indomethacin0.141
Azapropazone0.139
Salicylic acid0.131
Diiodosalicylic acid0.125
R-Warfarin0.119
Dansyl-L-asparagine0.118
CMPF0.095
Site 2_IIIA
L-Thyroxine0.168
Propofol0.151
(S)-Ibuprofen0.150
Diazepam0.135
Diflunisal0.122
Dansyl-L-norvaline0.118
Dansyl-L-sarcosine0.102
Indoxyl sulphate0.091
Site 3_IB
Bilirubin0.178
Azapropazone0.115
Fusidic acid0.114
Compound 30.097

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Chemical structure