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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

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Elisabetta Grazia Tomarchio

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Open access Aug 2026

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery

Target-level results showed substantial variability in MCS-containing workflows and limited benefits from adding docking without target-specific optimization, and a validated ligand-based predictor or a simple two-method rank-fusion scheme provided the highest observed mean hit recovery without requiring elaborate integration.

Elisabetta Grazia Tomarchio, Rocco Buccheri, A. Rescifina · 0 citations

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