Prediction : 4-3-chlorophenylpiperazino-34-dimethoxyphenylmethanethione - 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	=	376.940
logP	=	4.404
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	5

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
Indomethacin	0.270
L-Thyroxine	0.224
Compound 2	0.198
Compound 1	0.194
Iodipamide	0.179
Salicylic acid	0.165
Azapropazone	0.161
Dansyl-L-asparagine	0.156
Phenylbutazone	0.153
Diiodosalicylic acid	0.146
R-Warfarin	0.121
CMPF	0.074

Site 2_IIIA
Diazepam	0.246
L-Thyroxine	0.224
Dansyl-L-sarcosine	0.186
Propofol	0.184
Indoxyl sulphate	0.169
Dansyl-L-norvaline	0.166
Diflunisal	0.159
(S)-Ibuprofen	0.140

Site 3_IB
Azapropazone	0.160
Compound 3	0.123
Bilirubin	0.120
Fusidic acid	0.073

Latest Predictions

Chemical structure