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Zacharie Bugaud

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Oct 2026

Diversity-Seeking Docking-Guided Molecular Design Discovers Broader Predicted Interaction Profiles across Protein Families

Structure-based discovery pipelines commonly prioritize a scalar docking score, concentrating candidates into narrow chemotypes and contact patterns. We formulate docking-guided de novo molecular design as a diversity-seeking exploration problem and compare goal-directed, quality-diversity, Pareto-optimization, affin...

Zacharie Bugaud · 0 citations

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