Prediction : 4-4-methoxyphenyl-n-m-tolylpiperazine-1-carbothioamide - 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 = 341.520 
logP = 4.151 
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
Iodipamide0.234
L-Thyroxine0.212
Compound 20.201
Indomethacin0.192
Salicylic acid0.191
Compound 10.190
Phenylbutazone0.169
Diiodosalicylic acid0.167
Dansyl-L-asparagine0.164
Azapropazone0.155
R-Warfarin0.140
CMPF0.088
Site 2_IIIA
L-Thyroxine0.212
Propofol0.202
Dansyl-L-sarcosine0.198
Diazepam0.198
Indoxyl sulphate0.190
Dansyl-L-norvaline0.175
Diflunisal0.160
(S)-Ibuprofen0.150
Site 3_IB
Azapropazone0.160
Bilirubin0.112
Compound 30.097
Fusidic acid0.058

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Chemical structure