Enabling structure-based drug discovery utilizing predicted models

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. 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. Moving structural biology forward together et al.CellFebruary 01, 2024In BriefContinuing the celebration of Cell's 50th anniversary, this Focus Issue is an ode to the field of Structural Biology. We present Leading Edge articles highlighting specific approaches and insights that this field offers to answer fundamental and critical biological questions. Full-Text PDF