Prediction : 2s3r-n-24-dichlorophenyl-5-keto-2-phenyl-tetrahydrofuran-3-carboxamide - 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 = 350.210 
logP = 3.692 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Iodipamide0.373
Compound 10.351
Compound 20.323
Phenylbutazone0.301
Indomethacin0.285
L-Thyroxine0.255
Azapropazone0.244
Dansyl-L-asparagine0.240
R-Warfarin0.187
CMPF0.186
Diiodosalicylic acid0.164
Salicylic acid0.164
Site 2_IIIA
Diazepam0.281
L-Thyroxine0.255
(S)-Ibuprofen0.246
Dansyl-L-norvaline0.230
Dansyl-L-sarcosine0.182
Diflunisal0.159
Propofol0.152
Indoxyl sulphate0.104
Site 3_IB
Azapropazone0.263
Fusidic acid0.195
Bilirubin0.165
Compound 30.164

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Chemical structure