Prediction : 4s7s-2-amino-4-23-dichlorophenyl-5-keto-7-phenyl-4678-tetrahydrochromene-3-carbonitrile - 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 = 411.300 
logP = 4.139 
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
Compound 10.219
Compound 20.213
L-Thyroxine0.205
Indomethacin0.202
Azapropazone0.191
R-Warfarin0.167
CMPF0.157
Iodipamide0.139
Dansyl-L-asparagine0.129
Phenylbutazone0.116
Salicylic acid0.096
Diiodosalicylic acid0.090
Site 2_IIIA
L-Thyroxine0.205
Diazepam0.169
(S)-Ibuprofen0.156
Dansyl-L-norvaline0.134
Propofol0.124
Diflunisal0.100
Dansyl-L-sarcosine0.099
Indoxyl sulphate0.087
Site 3_IB
Fusidic acid0.224
Bilirubin0.196
Azapropazone0.178
Compound 30.151

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Chemical structure