SCHRODINGER Partner's Website

FEP+ 2019-2

The Advantages of Free Energy Perturbation Calculations

Achieving highly potent binding, while maintaining a host of other ligand properties required for safety and biological efficacy, is a primary objective of small molecule drug discovery. Historically, it has been challenging for free energy calculations to achieve the accuracy, reliability, ease of use, and throughput that are required to impact lead optimization in an industrial setting.

Thanks to recent advances in force fields and sampling algorithms, coupled with the availability of low-cost parallel computing, free energy calculations can now yield meaningful comparisons with experimental binding affinities. The confluence of these advances is allowing in silico simulations to contribute to real-life drug discovery efforts by providing better synthesis decisions during lead optimization.

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