Enabling structure-based drug discovery utilizing predicted models.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 38306979.
- Also identified by DOI 10.1016/j.cell.2023.12.034.
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Abstract
High-quality predicted structures enable structure-based approaches to an expanding number of drug discovery programs. We propose that by utilizing free energy perturbation (FEP), predicted structures can be confidently employed to achieve drug design goals. We use structure-based modeling of hERG inhibition to illustrate this value of FEP.
Medical subject headings
- Drug Discovery
- Drug Design