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3 years ago in Chemistry , Medicinal Chemistry By Raghav V

What is the role of molecular docking in medicinal chemistry?

As a medicinal chemist, I use docking tools regularly, but I'm interested in a higher-level perspective on how experienced teams integrate these computational results with wet-lab chemistry. How do you move from a docking score to a synthesizable lead candidate with confidence?

ComputationalChemistry DrugDiscovery MolecularDocking

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By Pravin Patel Answered 2 years ago

In my experience, docking is best used as a powerful filter and idea generator, not an oracle. I’ve seen teams waste months chasing compounds with fantastic scores that were synthetically inaccessible or promiscuous binders. I recommend using it to visualize and hypothesize binding modes ask "why does this analog score well?" Look for consistent interaction patterns across a series. The true value comes from integrating the docking poses with your medicinal chemistry intuition about synthetic feasibility, pharmacokinetics, and that crucial SAR from your biological assays. It's a guide for design, not a replacement for experimental validation.

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