Prediction : 2-2-methylphenoxymethylpyrimidine-5-carbaldehyde - 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 = 228.270 
logP = 1.966 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 acid0.329
Diiodosalicylic acid0.280
Indomethacin0.267
L-Thyroxine0.244
Azapropazone0.222
Iodipamide0.218
Compound 10.212
Compound 20.202
R-Warfarin0.154
Dansyl-L-asparagine0.140
Phenylbutazone0.136
CMPF0.129
Site 2_IIIA
Diflunisal0.260
Propofol0.250
L-Thyroxine0.244
(S)-Ibuprofen0.187
Diazepam0.172
Dansyl-L-sarcosine0.161
Indoxyl sulphate0.161
Dansyl-L-norvaline0.158
Site 3_IB
Azapropazone0.236
Bilirubin0.125
Compound 30.112
Fusidic acid0.102

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Chemical structure