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deltaVinaXGB

  • Description

    is a machine-learning based protein-ligand scoring function.

  • Usage

    To list all executables provided by deltaVinaXGB, run: $ sbgrid-list deltavinaxgb Copy to clipboard
  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install deltavinaxgb Copy to clipboard Available operating systems: Linux 64
  • Primary Citation*

    J. Lu, X. Hou, C. Wang, and Y. Zhang. 2019. Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring Functions. Journal of chemical information and modeling. 59(11): 4540-4549.


    • *Full citation information available through

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  20230614 (1.1 GB)

  • Developers

    Cheng Wang, Xuben Hou, Jianing Lu, Yingkai Zhang

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