Prediction : 0c5d486cb4f4663a7fd4bb58115b2098 - 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 = 474.62 
logP = 3.765 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin 0.300
Compound 1 0.283
Compound 2 0.282
L-Thyroxine 0.237
Azapropazone 0.233
Phenylbutazone 0.181
Iodipamide 0.170
R-Warfarin 0.159
CMPF 0.145
Dansyl-L-asparagine 0.134
Diiodosalicylic acid 0.129
Salicylic acid 0.122
Site 2_IIIA
L-Thyroxine 0.237
Diazepam 0.190
Diflunisal 0.147
(S)-Ibuprofen 0.142
Propofol 0.136
Dansyl-L-norvaline 0.134
Dansyl-L-sarcosine 0.116
Indoxyl sulphate 0.111
Site 3_IB
Azapropazone 0.238
Bilirubin 0.222
Compound 3 0.197
Fusidic acid 0.105

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Chemical structure