Prediction : 4-keto-n-1s-1-methylhexyl-3-phenyl-phthalazine-1-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 = 363.500 
logP = 3.820 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 20.489
Compound 10.446
Indomethacin0.335
Azapropazone0.301
Iodipamide0.264
Phenylbutazone0.240
Salicylic acid0.217
Diiodosalicylic acid0.205
R-Warfarin0.187
L-Thyroxine0.187
Dansyl-L-asparagine0.147
CMPF0.123
Site 2_IIIA
Diflunisal0.205
Indoxyl sulphate0.190
L-Thyroxine0.187
Diazepam0.166
Propofol0.156
Dansyl-L-norvaline0.154
(S)-Ibuprofen0.148
Dansyl-L-sarcosine0.137
Site 3_IB
Azapropazone0.291
Bilirubin0.179
Compound 30.150
Fusidic acid0.134

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Chemical structure