Prediction : 1-3-methylbenzothiophen-6-ylethanone - 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 = 190.280 
logP = 2.918 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Salicylic acid0.265
Diiodosalicylic acid0.220
Compound 10.206
Compound 20.204
Iodipamide0.202
R-Warfarin0.186
L-Thyroxine0.175
Indomethacin0.164
Azapropazone0.146
Dansyl-L-asparagine0.143
Phenylbutazone0.138
CMPF0.131
Site 2_IIIA
Propofol0.286
(S)-Ibuprofen0.271
Diflunisal0.204
L-Thyroxine0.175
Dansyl-L-norvaline0.164
Dansyl-L-sarcosine0.136
Diazepam0.136
Indoxyl sulphate0.073
Site 3_IB
Azapropazone0.164
Fusidic acid0.152
Compound 30.082
Bilirubin0.078

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Chemical structure