Prediction : cid-1265911 - 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 = 431.530 
logP = 2.535 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
R-Warfarin0.295
Compound 10.239
Compound 20.238
Indomethacin0.237
Iodipamide0.187
Phenylbutazone0.178
CMPF0.174
Azapropazone0.172
L-Thyroxine0.141
Dansyl-L-asparagine0.130
Diiodosalicylic acid0.076
Salicylic acid0.076
Site 2_IIIA
Diazepam0.194
L-Thyroxine0.141
Dansyl-L-norvaline0.127
(S)-Ibuprofen0.112
Dansyl-L-sarcosine0.107
Propofol0.089
Indoxyl sulphate0.089
Diflunisal0.087
Site 3_IB
Bilirubin0.215
Azapropazone0.162
Compound 30.149
Fusidic acid0.098

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Chemical structure