PyGOLD

PyGOLD is a Python module designed to automate virtual screening workflows in chemical biology and medicinal chemistry. It enables users to parse, edit, and write GOLD configuration files, allowing for the integration of docking into automated workflows. This toolkit can reduce the computational time required for molecular docking, allowing more efficient and effective structure-based discovery and development of bioactive molecules.

Topic

Molecular modelling;Protein structure analysis;Molecular biology

Detail

  • Operation: Molecular docking

  • Software interface: Library

  • Language: Python

  • License: -

  • Cost: Free

  • Version name: -

  • Credit: Te German Federal Ministry for Education and Research (Medizinische Chemie in Dortmund).

  • Input: -

  • Output: -

  • Contact: Oliver Koch oliver.koch@agkoch.de, Oliver Koch oliver.koch@tu-dortmund.de

  • Collection: -

  • Maturity: -

Publications

  • PyGOLD: a python based API for docking based virtual screening workflow generation
  • Patel H, Brinkjost T, Koch O. PyGOLD: a python based API for docking based virtual screening workflow generation. Bioinformatics. 2017 Aug 15;33(16):2589-2590. doi: 10.1093/bioinformatics/btx197. PMID: 28398502.
  • https://doi.org/10.1093/bioinformatics/btx197
  • PMID: 28398502
  • PMC: -

Download and documentation

    Currently not available or not maintained.

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