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Updated: Aug 2, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Multiple-Swarm Ensembles: Improving the Predictive Power and Robustness of Predictive Models and Its Use in
Abstract:
Machine learning is an integral part of computational biology, and has already shown its use in various applications, such as prognostic tests. In the last few years in the non-biological machine learning community, ensembling techniques have shown their power in data mining competitions such as the Netflix challenge; however, such methods have not found wide use in computational biology. In this work, we endeavor to show how ensembling techniques can be applied to practical problems, including problems in the field of bioinformatics, and how they often outperform other machine learning techniques in both predictive power and robustness. Furthermore, we develop a methodology of ensembling, Multi-Swarm Ensemble (MSWE) by using multiple particle swarm optimizations and demonstrate its ability to further enhance the performance of ensembles.

