Structure-based lead optimization techniques such as Free Energy Perturbation, MM-GBSA. and WaterMap have found broad applicability in small-molecule drug discovery programs. In this talk, we will describe recent advances in these methods and demonstrate how they can be used in the prediction and optimization of protein-peptide binding affinities.

Recent advances in structure-based prediction of protein-peptide binding affinities

253rd National Meeting (2017)

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