Prediction : 5-24-dichlorophenoxymethyl-2-furyl-3r-3-methylpiperidinomethanone - 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 = 368.280 
logP = 5.063 
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
Compound 20.266
Indomethacin0.263
Compound 10.243
Iodipamide0.233
R-Warfarin0.202
L-Thyroxine0.190
Phenylbutazone0.184
CMPF0.183
Salicylic acid0.179
Diiodosalicylic acid0.170
Azapropazone0.164
Dansyl-L-asparagine0.138
Site 2_IIIA
L-Thyroxine0.190
Diazepam0.183
Diflunisal0.165
Dansyl-L-norvaline0.138
(S)-Ibuprofen0.128
Propofol0.127
Dansyl-L-sarcosine0.115
Indoxyl sulphate0.101
Site 3_IB
Azapropazone0.173
Bilirubin0.148
Compound 30.144
Fusidic acid0.105

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Chemical structure