Article

Physics beats diffusion: Agentic AI-driven virtual screening benchmark on a GPCR target

2026-03-18

Abstract excerpt

<title>Abstract</title> <p>Virtual screening (VS) campaigns require expert decisions at every stage, from active compound curation and decoy generation to receptor preparation, docking engine selection, and statistical evaluation. I show that an autonomous large language model (LLM) coding agent (Claude Code, Anthropic) can design and execute a complete VS benchmark pipeline without human coding intervention that...

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Literature Corpus work: 3e85df7d-7e16-5b9b-a3ca-4cb7daa6eab8
DOI: 10.21203/rs.3.rs-9142847/v1

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