Introducing Drugster: a comprehensive and fully integrated drug design, lead and structure optimization toolkit

Bioinformatics. 2013 Jan 1;29(1):126-8. doi: 10.1093/bioinformatics/bts637. Epub 2012 Oct 25.


Summary: Drugster is a fully interactive pipeline designed to break the command line barrier and introduce a new user-friendly environment to perform drug design, lead and structure optimization experiments through an efficient combination of the PDB2PQR, Ligbuilder, Gromacs and Dock suites. Our platform features a novel workflow that guides the user through each logical step of the iterative 3D structural optimization setup and drug design process, by providing a seamless interface to all incorporated packages.

Availability: Drugster can be freely downloaded via our dedicated server system at

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Drug Design*
  • Ligands
  • Pharmaceutical Preparations / chemistry
  • Software*
  • User-Computer Interface


  • Ligands
  • Pharmaceutical Preparations