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Abstract Virtual docking and free-energy calculations can accelerate drug discovery, but practical use requires structural chemistry expertise, complex parameter selection and software integration. Here we show that iterative dialogue with an artificial intelligence (AI) coding assistant, OpenAI Codex, can guide a non-specialist scientist to build and operate a scripted, auditable computational workflow without direct coding.
As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.
