Predicting Drug-Disease Association Based on Ensemble Strategy
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Updated: Nov 5, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Jianlin Wang1, Wenxiu Wang1, Chaokun Yan1
1School of Computer and Information Engineering, Henan University, Kaifeng, China.
Abstract:
Drug repositioning is used to find new uses for existing drugs, effectively shortening the drug research and development cycle and reducing costs and risks. A new model of drug repositioning based on ensemble learning is proposed. This work develops a novel computational drug repositioning approach called CMAF to discover potential drug-disease associations. First, for new drugs and diseases or unknown drug-disease pairs, based on their known neighbor information, an association probability can be obtained by implementing the weighted K nearest known neighbors (WKNKN) method and improving the drug-disease association information. Then, a new drug similarity network and new disease similarity network can be constructed. Three prediction models are applied and ensembled to enable the final association of drug-disease pairs based on improved drug-disease association information and the constructed similarity network. The experimental results demonstrate that the developed approach outperforms recent state-of-the-art prediction models. Case studies further confirm the predictive ability of the proposed method. Our proposed method can effectively improve the prediction results.
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