ChemSAR: an online pipelining platform for molecular SAR modeling.

ABSTRACT: BACKGROUND:In recent years, predictive models based on machine learning techniques have proven to be feasible and effective in drug discovery. However, to develop such a model, researchers usually have to combine multiple tools and undergo several different steps (e.g., RDKit or ChemoPy package for molecular descriptor calculation, ChemAxon Standardizer for structure preprocessing, scikit-learn package for model building, and ggplot2 package for statistical analysis and visualization, etc.). In addition, it may require strong programming skills to accomplish these jobs, which poses severe challenges for users without advanced training in computer programming. Therefore, an online pipelining platform that integrates a number of selected tools is a valuable and efficient solution that can me

SUBMITTER: Dong J 

PROVIDER: S-EPMC5418185 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature