title: DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit.
abstract: 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/.
authors: Bioinformatics & Medical Informatics Team, Biomedical Research Foundation, Academy of Athens, Athens, Greece.|Computer Engineering and Informatics Department, University of Patras, Patras, Greece.
authors: Dimitrios
authors: D
authors: Vlachakis
authors: Bioinformatics & Medical Informatics Team, Biomedical Research Foundation, Academy of Athens, Athens, Greece.|Computer Engineering and Informatics Department, University of Patras, Patras, Greece.
authors: Paraskevas
authors: P
authors: Fakourelis
authors: Computer Engineering and Informatics Department, University of Patras, Patras, Greece.
authors: Vasileios
authors: V
authors: Megalooikonomou
authors: Computer Engineering and Informatics Department, University of Patras, Patras, Greece.
authors: Christos
authors: C
authors: Makris
authors: Bioinformatics & Medical Informatics Team, Biomedical Research Foundation, Academy of Athens, Athens, Greece.|IMGT, Laboratoire d'ImmunoGénétique Moléculaire, Institut de Génétique Humaine, Montpellier, France.
authors: Sophia
authors: S
authors: Kossida
keywords: 3D structure; Drug design; Modelling; Pharmacophore
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