Prediction : n-4-24-dichlorophenyl-5-m-anisylthio-124-triazol-3-ylmethylthiophene-2-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 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 = 505.480 
logP = 6.108 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 10.255
Compound 20.254
Indomethacin0.252
Azapropazone0.237
Iodipamide0.165
L-Thyroxine0.151
Phenylbutazone0.138
Dansyl-L-asparagine0.135
Salicylic acid0.135
R-Warfarin0.130
Diiodosalicylic acid0.126
CMPF0.107
Site 2_IIIA
Diazepam0.182
Indoxyl sulphate0.162
L-Thyroxine0.151
Dansyl-L-norvaline0.145
Diflunisal0.129
(S)-Ibuprofen0.127
Dansyl-L-sarcosine0.127
Propofol0.103
Site 3_IB
Azapropazone0.233
Compound 30.212
Bilirubin0.180
Fusidic acid0.114

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Chemical structure