DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit

DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit

During the past few years, pharmacophore modeling has become one of the key components in computer-aided drug design and in modern drug discovery. DrugOn is a fully interactive pipeline designed to exploit the advantages of modern programming and overcome the command line barrier with two friendly e...

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Bibliographic Details
Published in:PeerJ (San Francisco, CA) Vol. 3; p. e725
Main Authors: Vlachakis, Dimitrios, Fakourelis, Paraskevas, Megalooikonomou, Vasileios, Makris, Christos, Kossida, Sophia
Format: Journal Article
Language:English
Published: United States PeerJ. Ltd 13-01-2015
PeerJ, Inc
PeerJ
PeerJ Inc
Subjects:
3D structure
Algorithms
Analysis
Annual reports
Automation
Biochemistry
Bioinformatics
Chemistry
Computational Biology
Computational Science
Computer Science
Drug design
Drug development
Drug discovery
Informatics
Ligands
Modelling
Pharmaceutical sciences
Pharmacology
Pharmacophore
R&D
Research & development
RNA polymerase
Viral infections
3D structure
Drug design
Modelling
Pharmacophore
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Summary:During the past few years, pharmacophore modeling has become one of the key components in computer-aided drug design and in modern drug discovery. DrugOn is a fully interactive pipeline designed to exploit the advantages of modern programming and overcome the command line barrier with two friendly environments for the user (either novice or experienced in the field of Computer Aided Drug Design) to perform pharmacophore modeling through an efficient combination of the PharmACOphore, Gromacs, Ligbuilder and PDB2PQR 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. For the pharmacophore modeling we are focusing on either the characteristics of the receptor or the full molecular system, including a set of selected ligands. DrugOn can be freely downloaded from our dedicated server system at www.bioacademy.gr/bioinformatics/drugon/.
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PMCID: PMC4304849
ISSN:2167-8359
2167-8359
DOI:10.7717/peerj.725