Prediction : 4-3-chlorophenylpiperazino-34-dimethoxyphenylmethanethione - albumin

 Predict more albumin - ligand interactions now!

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 = 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
Indomethacin0.270
L-Thyroxine0.224
Compound 20.198
Compound 10.194
Iodipamide0.179
Salicylic acid0.165
Azapropazone0.161
Dansyl-L-asparagine0.156
Phenylbutazone0.153
Diiodosalicylic acid0.146
R-Warfarin0.121
CMPF0.074
Site 2_IIIA
Diazepam0.246
L-Thyroxine0.224
Dansyl-L-sarcosine0.186
Propofol0.184
Indoxyl sulphate0.169
Dansyl-L-norvaline0.166
Diflunisal0.159
(S)-Ibuprofen0.140
Site 3_IB
Azapropazone0.160
Compound 30.123
Bilirubin0.120
Fusidic acid0.073

Latest Predictions

Chemical structure