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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Nikola Simidjievski1,2, Ljupčo Todorovski3, Sašo Džeroski1,2
1Department of Knowledge Technologies, Jožef Stefan Institute, Ljubljana, Slovenia.
This study introduces a novel method for efficiently learning ensembles of process-based models by sampling domain knowledge, not data. This approach maintains accurate long-term predictions while significantly reducing computational time for dynamic systems modeling.
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