Prediction : 1-1-1-3-thenyl-4-piperidylmethyltriazol-4-ylcyclopentanol - 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 = 346.550 
logP = 3.029 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 20.257
Compound 10.246
Azapropazone0.194
Indomethacin0.191
Iodipamide0.176
L-Thyroxine0.152
Phenylbutazone0.134
Dansyl-L-asparagine0.132
R-Warfarin0.126
Diiodosalicylic acid0.118
Salicylic acid0.113
CMPF0.112
Site 2_IIIA
L-Thyroxine0.152
Dansyl-L-norvaline0.138
Diazepam0.119
Propofol0.118
Diflunisal0.116
(S)-Ibuprofen0.111
Dansyl-L-sarcosine0.107
Indoxyl sulphate0.080
Site 3_IB
Azapropazone0.204
Bilirubin0.145
Compound 30.141
Fusidic acid0.129

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Chemical structure