When assessing a potential drug target before synthesis, what early stage MD simulation application determines its structural viability in a body-mimicking environment?
Answer
Target validation
Target validation is the crucial early stage where researchers use MD simulations to confirm that the chosen biological target protein is structurally sound and stable under physiological conditions. If the protein simulation, which includes explicit water molecules and ions to mimic the cellular environment, shows that the target is prone to unfolding or significant structural collapse, it indicates that the target might be unsuitable for drug development, regardless of how well a drug candidate might fit a static crystal structure of that target.
Related Questions
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