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A perspective on the sharing of docking data.

Samia Aci-Sèche1, Stéphane Bourg1, Pascal Bonnet1

  • 1Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, Orléans Cedex 2, 45067, France.

Data in Brief
|July 26, 2023
PubMed
Summary
This summary is machine-generated.

This study addresses the need for transparent data sharing in computational drug discovery, specifically molecular docking. It proposes guidelines for virtual screening and explores future prospects for enhanced data sharing to benefit the research community.

Keywords:
3D coordinatesDockingFAIR principlesFilesSDFSharing

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Area of Science:

  • Computational chemistry and drug discovery
  • Bioinformatics and cheminformatics

Background:

  • Computational approaches, particularly molecular docking, are integral to modern drug discovery for hit identification.
  • A significant challenge in molecular docking studies is the lack of data availability and reproducibility.
  • Transparent data sharing is crucial for advancing drug discovery research.

Purpose of the Study:

  • To propose guidelines and recommendations for conducting robust virtual screening experiments.
  • To assess the current landscape of molecular docking data sharing practices.
  • To explore future strategies for improving data sharing in docking studies.

Main Methods:

  • Review of current practices in molecular docking and virtual screening.
  • Analysis of existing data sharing platforms and initiatives.
  • Formulation of recommendations based on identified gaps and best practices.

Main Results:

  • Identified a critical need for standardized guidelines in virtual screening.
  • Highlighted the current limitations in the accessibility and reproducibility of molecular docking data.
  • Presented an overview of potential avenues for enhanced data sharing.

Conclusions:

  • Implementing clear guidelines for virtual screening can improve data quality and reproducibility.
  • Enhanced and transparent sharing of molecular docking data is essential for accelerating drug discovery.
  • Future efforts should focus on developing and adopting robust data sharing frameworks.