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FSDscore: An Effective Target-focused Scoring Criterion for Virtual Screening.

Yi Hua1, Dingfang Huang1, Li Liang1

  • 1Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing, 211198, China.

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|November 13, 2022
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Summary

This study introduces FSDscore, a novel scoring criterion for virtual screening (VS). FSDscore improves screening efficiency by combining ligand- and structure-based methods for drug discovery.

Keywords:
kinasemolecular dynamicsscaffold replacementscoring criterionvirtual screening

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • Virtual screening (VS) efficiency is a major challenge in drug discovery.
  • Existing scoring methods often lack comprehensive evaluation of ligand-target interactions.

Purpose of the Study:

  • To develop and validate a novel, target-focused scoring criterion for enhanced VS efficiency.
  • To assess the performance of the new scoring criterion against established methods.

Main Methods:

  • Developed FSDscore, a hybrid scoring criterion integrating feature maps, 3D shape similarity, and protein-ligand distance information.
  • Applied FSDscore to screen a scaffold replacement library against kinase targets MERTK and ABL1.
  • Validated FSDscore performance on a dedicated dataset and compared it with other scoring methods.

Main Results:

  • FSDscore demonstrated superior performance on the validation dataset compared to other scoring methods.
  • The criterion proved effective across different kinase targets (MERTK, ABL1), indicating robustness.
  • A case study confirmed the potential of FSDscore in drug discovery applications.

Conclusions:

  • FSDscore offers a significant improvement in virtual screening efficiency.
  • The hybrid approach of FSDscore enhances its predictive power for identifying potential drug candidates.
  • Molecular dynamics simulations further validated the effectiveness of FSDscore.