Literature DB >> 23104887

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

Dimitrios Vlachakis1, Dimosthenis Tsagrasoulis, Vasileios Megalooikonomou, Sophia Kossida.   

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/.

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Year:  2012        PMID： 23104887     DOI： 10.1093/bioinformatics/bts637

Source DB:  PubMed          Journal:  Bioinformatics        ISSN： 1367-4803            Impact factor:   6.937


  15 in total

Review 1.  In Silico Studies in Drug Research Against Neurodegenerative Diseases.

Authors:  Farahnaz Rezaei Makhouri; Jahan B Ghasemi
Journal:  Curr Neuropharmacol       Date:  2018       Impact factor: 7.363

Review 2.  Microbiome Hijacking Towards an Integrative Pest Management Pipeline.

Authors:  Vasiliki Lila Koumandou; Louis Papageorgiou; Spyridon Champeris Tsaniras; Aegli Papathanassopoulou; Marianna Hagidimitriou; Nikos Cosmidis; Dimitrios Vlachakis
Journal:  Adv Exp Med Biol       Date:  2020       Impact factor: 2.622

3.  Drugena: A Fully Automated Immunoinformatics Platform for the Design of Antibody-Drug Conjugates Against Neurodegenerative Diseases.

Authors:  Louis Papageorgiou; Eleni Papakonstantinou; Constantinos Salis; Eleytheria Polychronidou; Marianna Hagidimitriou; Dimitris Maroulis; Elias Eliopoulos; Dimitrios Vlachakis
Journal:  Adv Exp Med Biol       Date:  2020       Impact factor: 2.622

4.  Molecular dynamics simulations through GPU video games technologies.

Authors:  Styliani Loukatou; Louis Papageorgiou; Paraskevas Fakourelis; Arianna Filntisi; Eleftheria Polychronidou; Ioannis Bassis; Vasileios Megalooikonomou; Wojciech Makałowski; Dimitrios Vlachakis; Sophia Kossida
Journal:  J Mol Biochem       Date:  2014-06-30

5.  3D structural analysis of proteins using electrostatic surfaces based on image segmentation.

Authors:  Dimitrios Vlachakis; Spyridon Champeris Tsaniras; Georgia Tsiliki; Vasileios Megalooikonomou; Sophia Kossida
Journal:  J Mol Biochem       Date:  2014-02-28

Review 6.  Olive Oil Polyphenols in Neurodegenerative Pathologies.

Authors:  Constantinos Salis; Louis Papageorgiou; Eleni Papakonstantinou; Marianna Hagidimitriou; Dimitrios Vlachakis
Journal:  Adv Exp Med Biol       Date:  2020       Impact factor: 2.622

7.  Introducing Thetis: a comprehensive suite for event detection in molecular dynamics.

Authors:  Eleni Picasi; Athanasios Tartas; Vasileios Megalooikonomou; Dimitrios Vlachakis
Journal:  J Mol Biochem       Date:  2018-10-03

8.  DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit.

Authors:  Dimitrios Vlachakis; Paraskevas Fakourelis; Vasileios Megalooikonomou; Christos Makris; Sophia Kossida
Journal:  PeerJ       Date:  2015-01-13       Impact factor: 2.984

Review 9.  Structure-based virtual screening for drug discovery: principles, applications and recent advances.

Authors:  Evanthia Lionta; George Spyrou; Demetrios K Vassilatis; Zoe Cournia
Journal:  Curr Top Med Chem       Date:  2014       Impact factor: 3.295

10.  Protein signatures using electrostatic molecular surfaces in harmonic space.

Authors:  C Sofia Carvalho; Dimitrios Vlachakis; Georgia Tsiliki; Vasileios Megalooikonomou; Sophia Kossida
Journal:  PeerJ       Date:  2013-10-22       Impact factor: 2.984
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