Molecular Docking Molecular Docking of Protein-Ligand using MOE Content Introduction Objectives Input Output Methodology Docking Complex Analysis Conclusion Molecular docking is an important approach for designing new drugs and vaccines
"Molecular Docking Molecular Docking of" is the property of its rightful owner. Permission is granted to
download and print the materials on this website for personal, non-commercial use only, and to display it
on your personal computer provided you do not modify the materials and that you retain all copyright
notices contained in the materials. By downloading content from our website, you accept the terms of this
agreement.
Presentation Transcript
01
Molecular Docking Molecular Docking of Protein-Ligand using MOE<br>
Molecular docking is an important approach for designing new drugs and vaccines and other bioinformatics analysis. It involves the interaction of two or more molecules to give the stable adduct. MOE is an efficient tool to perform molecular docking. Introduction<br>
04
“ Molecular docking generates different possible adduct structures that are ranked and grouped together using scoring function in the software utilizing MOE.”<br>
05
Objectives Available on MOE is a standalone program and can be installed on windows, Linux & MacOS. Outcome MOE integrates visualization, modeling and simulations for protein 3D structure. Analyzes MOE is a platform for drug discovery which provides applications such as structure-based design, fragment based design and others.<br>
06
Input MOE can read most common file formats (sdf, SMILES, pdb, mol2, FASTA) as well as the internal .moe file type are required for both biological receptor & Ligand. MOE results in the structural conformation for input files. The generated conformations can be stored and analyzed later. Output Input & Output<br>
07
Flow diagram showing the process of docking of protein-ligand<br>
08
Residues in SE Provides residues being docked on 3D structure of receptor. Docking Provides docking of Biological receptor and ligand by setting parameters in ‘Compute’. Protonation ‘QuickPrep’ can fix the protonation, bond lengths and other inaccuracies in the structure. Refinement Selects the docking type to be ‘Rigid Receptor’ or Induced Fit’. Site Finder Provides the list of active site residues present in biological receptor. Methodology Energy Minimization Minimize the energy for receptor molecule by resetting the Gradient value.<br>
09
Docking Complex Analysis<br>
10
MOE is a platform for drug discovery. It is a tool which integrates visualization, modeling and simulations, as well as methodology development for drug discovery, in one single package. It is an efficient tool to perform docking of a biological target against the ligand molecule. Conclusion<br>
