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Pose-Rescorer: A Deterministic Single-Frame MM/GBSA Workflow for Post-Docking Ligand Ranking

2026-03-30

Abstract excerpt

<title>Abstract</title> <p>Molecular docking is widely used for large-scale virtual screening, yet its empirical scoring functions are approximate and often fail to capture the balance between intermolecular interactions and solvation. Molecular dynamics–based free-energy methods can address these limitations but are computationally expensive, non-deterministic, and impractical for routine post-docking prioritiza...

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Literature Corpus work: 195c09f8-64d9-5f4f-96bd-13cab0f2ab49
DOI: 10.21203/rs.3.rs-9125641/v1

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Pose-Rescorer: A Deterministic Single-Frame MM/GBSA Workflow for Post-Docking Ligand RankingDOI 10.21203/rs.3.rs-9125641/v1Read

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