/tools/ML-ensemble-docking

ML-ensemble-docking

jRicciL/ML-ensemble-docking

26 stars9 forksJupyter NotebookWebsiteAdded February 4, 2026
summary

ML-ensemble-docking is a tool designed to enhance structure-based virtual screening by utilizing ensemble docking methods combined with machine learning techniques. It evaluates the performance of various protein targets and improves ligand ranking through advanced predictive models.

description

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

topics

machine-learningprotein-structuredrug-discoveryvirtual-screeningdocking

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