Prediction : 4-4-chlorobenzyl-67-dimethoxy-1-methyl-isoquinoline - 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 = 327.830 
logP = 4.477 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin0.507
Compound 20.246
Compound 10.240
L-Thyroxine0.234
Azapropazone0.205
R-Warfarin0.190
Salicylic acid0.186
Diiodosalicylic acid0.164
Iodipamide0.163
Phenylbutazone0.108
Dansyl-L-asparagine0.105
CMPF0.096
Site 2_IIIA
Propofol0.247
Indoxyl sulphate0.234
L-Thyroxine0.234
Diazepam0.207
(S)-Ibuprofen0.192
Diflunisal0.157
Dansyl-L-norvaline0.104
Dansyl-L-sarcosine0.103
Site 3_IB
Azapropazone0.211
Bilirubin0.147
Compound 30.134
Fusidic acid0.068

Latest Predictions

Chemical structure