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MathWorks Inc
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Image Search Results
Journal: Antibiotics
Article Title: Antifungal Drug Repurposing
doi: 10.3390/antibiotics9110812
Figure Lengend Snippet: Tools and procedures applicable to the in silico/computational antifungal drug repurposing.
Article Snippet: Ligand preparation and Molecular docking , OMEGA v.3.0.0.1 software by OpenEye Scientific [ ]; QUACPAC v.1.7.0.2 software by OpenEye Scientific [ ]; OEDocking suite v.3.2.0 by OpenEye Scientific [ ]; FRED program with the ChemGauss4 score function in the OEDocking suite , Protein Preparation Wizard of Schrodinger’s suite 8.5 (Chimeric 1EA1); Docking between internal ligand (fluconazole) and 1EA1 in Schrodinger’s suite 8.5; GROMACS 5.0 for molecular dynamics simulations with GROMOS9643a1 force field; LIGPREP and MAESTRO (fluvastatin 3D structure); MATLAB version R2015b (plotting and calculations); Dundee Prodrug 2.5; GLIDE 5.0 , MOE 2014.09 (Chemical Computing Group Inc., Sherbooke St, Montreal, QC, Canada) software; Leadit 2.1.2 (BioSolveIT GmbH, Germany) software; Gromacs 4.5.5 (Molecular dynamics); PRODRG2 and GROMOS 53A6 force field (Topology); Particle Mesh Ewald (PME) method and linear constraint solver (LINCS); Xmgrace and VMD software , AutoDock Vina program;
Techniques: Biomarker Discovery, Selection, Software, Modification, Bioassay, MTT Microdilution Assay