SimBoost specifications


Unique identifier OMICS_32987
Name SimBoost
Software type Package/Module
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Mac OS, Windows
Programming languages Python, R
Computer skills Advanced
Stability Stable
Maintained Yes




No version available


  • person_outline Martin Ester

Publication for SimBoost

SimBoost citation


SimBoost: a read across approach for predicting drug–target binding affinities using gradient boosting machines

J Cheminform
PMCID: 5395521
DOI: 10.1186/s13321-017-0209-z

[…] , we use the original code from the author of [].We also compare the performance of the two models we proposed. The difference lies in the loss function, the first one employs the usual squared loss (SimBoost), the second one employs the quantile regression loss (SimBoostQuant). We use the library xgboost to train the model [].We perform fivefold cross validation. To ensure that no target is used […]

SimBoost institution(s)
School of Computing Science, Simon Fraser University, Burnaby, BC, Canada; Faculty of Medicine, Vancouver Prostate Center, University of British Columbia, Vancouver, BC, Canada
SimBoost funding source(s)
Supported by NSERC Create program “Computational Methods for the Analysis of the Diversity and Dynamics of Genomes” (433905-2013), and NSERC Discovery grant.

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