Outlook of  Prof. Dr. Baumann’s lectures


Predictive Modeling and Validation of Predictive Models in Chemoinformatics 

     Selective overview of commonly used predictive modeling techniques in chemoinformatics 

    a) Linear modelling techniques

    b) Nonlinear modelling techniques

    c) Ensemble techniques

    d) Analysis of strengths and weaknesses

     Assessing the prediction error of chemoinformatic models

a) Cross-validation    

b) The Bootstrap    

c) Permutation tests    

     Hyperparameter tuning and model selection

           a) Model selection criteria   

           b) Model selection bias   

           c) How to avoid model selection bias   

     Specific topics of validation

 a) Reliability of individual predictions  

 b) Overoptimism  

 c) Habits of effective predictive modellers