Prediction : 1-1-1-homoveratryltetrazol-5-ylcyclopentylpiperidine - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 385.570 
logP = 4.017 
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
L-Thyroxine0.325
Indomethacin0.301
Compound 20.264
Compound 10.252
Azapropazone0.236
Iodipamide0.201
R-Warfarin0.171
Diiodosalicylic acid0.161
Salicylic acid0.160
Phenylbutazone0.157
Dansyl-L-asparagine0.123
CMPF0.121
Site 2_IIIA
L-Thyroxine0.325
Propofol0.215
(S)-Ibuprofen0.165
Diflunisal0.156
Diazepam0.147
Dansyl-L-norvaline0.136
Indoxyl sulphate0.115
Dansyl-L-sarcosine0.110
Site 3_IB
Azapropazone0.231
Bilirubin0.147
Fusidic acid0.127
Compound 30.099

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Chemical structure