Prediction : 16-difluoronaphthalene - 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%)

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Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	164.160
logP	=	3.149
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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
Diiodosalicylic acid	0.148
Salicylic acid	0.143
Compound 2	0.107
Compound 1	0.104
Phenylbutazone	0.085
Iodipamide	0.082
L-Thyroxine	0.079
Dansyl-L-asparagine	0.071
R-Warfarin	0.065
Indomethacin	0.058
CMPF	0.038
Azapropazone	0.036

Site 2_IIIA
Diflunisal	0.233
Propofol	0.162
(S)-Ibuprofen	0.133
Dansyl-L-sarcosine	0.101
Indoxyl sulphate	0.096
L-Thyroxine	0.079
Dansyl-L-norvaline	0.078
Diazepam	0.055

Site 3_IB
Compound 3	0.043
Azapropazone	0.037
Fusidic acid	0.025
Bilirubin	0.024

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Chemical structure