Search

Peer reviewed: True, The representation of the protein-ligand complexes used in building machine learning models play an important role in the accuracy of binding affinity prediction. The Extended Connectivity Interaction Features (ECIF) is one such representation. We report that (i) including the discretized distances between protein-ligand atom pairs in the ECIF scheme improves predictive accuracy, and (ii) in an evaluation using gradient boosted trees, we found that the resampling method used in selecting the best hyperparameters has a strong effect on predictive performance, especially for benchmarking purposes.

The features in some machine learning datasets can naturally be divided into groups. This is the case with genomic data, where features can be grouped by chromosome. In many applications it is common for these groupings to be ignored, as interactions may exist between features belonging to different groups. However, including a group that does not influence a response introduces noise when fitting a model, leading to suboptimal predictive accuracy. Here we present two general frameworks for the generation and combination of meta-features when feature groupings are present. Furthermore, we make comparisons to multi-target learning, given that one is typically interested in predicting multiple phenotypes. We evaluated the frameworks and multi-target learning approaches on a genomic rice dataset where the regression task is to predict plant phenotype. Our results demonstrate that there are use cases for both the meta and multi-target approaches, given that overall, they significantly outperform the base case.