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

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

Author information

1
Bioinformatics and Medical Informatics Team, Biomedical Research Foundation, Academy of Athens, Athens, Greece.

Abstract

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 http://www.bioacademy.gr/bioinformatics/drugster/.

PMID:
23104887
DOI:
10.1093/bioinformatics/bts637
[Indexed for MEDLINE]

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