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<p>The Piecewise-Linear Potential (PLP) has remained a key scoring function for molecular recognition, especially protein-ligand docking. However, the absence of a solvation model in PLP, combined with a lack of treatment for formal charged atoms, limits the usefulness of PLP for modern docking programs. We describe an extension to the PLP, named the Solvation-Corrected PLP (SCPLP), which adds robust solvation corrections to the PLP without adding the computational burden common with most existing solvation models. The SCPLP includes both protein and ligand solvation effects, as well as support for formal charged groups on both protein and ligand, specialized handling of crystallographic water molecules, and scaling of protein-ligand electrostatic interactions based on their degree of solvent exposure.</p>

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Solvation and formal charge corrections to the Piecewise-Linear Potential

  • 期刊论文

  • 发表日期：

    2025年6月5日

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  • Daniel K. Gehlhaar,
  • Daniel J. Mermelstein

摘要

The Piecewise-Linear Potential (PLP) has remained a key scoring function for molecular recognition, especially protein-ligand docking. However, the absence of a solvation model in PLP, combined with a lack of treatment for formal charged atoms, limits the usefulness of PLP for modern docking programs. We describe an extension to the PLP, named the Solvation-Corrected PLP (SCPLP), which adds robust solvation corrections to the PLP without adding the computational burden common with most existing solvation models. The SCPLP includes both protein and ligand solvation effects, as well as support for formal charged groups on both protein and ligand, specialized handling of crystallographic water molecules, and scaling of protein-ligand electrostatic interactions based on their degree of solvent exposure.