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LATEST  |  COURSES  |  TUTORIALS MOE 2022 TUTORIALS

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The following instructions can be used to install a document to your Desktop:

 1. Click on a link below to download the course or tutorial package of
    interest.
 2. Open the downloaded .svlx file in MOE (through browser download dialog or
    drag-and-drop on MOE 3D window).
 3. A folder will be unpacked on the Desktop, and the document will open
    automatically.

Note:
 * A functioning copy of MOE is required.
 * The target directory may be overridden with the moe-rc setting
   'course.download_dir'.
 * Open .svlx file using MOE's File Open dialog if drag-and-drop is disabled.

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Docking
protonate 3D – ligand docking – pharmacophore query – ligand pose analysis –
surfaces and maps

Homology Modeling of Proteins
homologous sequence search – sequence alignments – protein templates – homology
modeling – protein geometry – homology model evaluation

Protein Design
hot spot analysis – identify mutation sites – optimize protein properties –
predict affinity and stability – calculate protein properties

Scaffold Replacement
fragment tools – scaffold replacement – pharmacophore model – ligand properties

Structure-Based Drug Design
SBDD – structure preparation – SiteView – QuickPrep – 2D ligand interactions –
surfaces and maps – molecule builder

3D Visualization and Making Pictures
protein and ligand preparation – active site visualization – 2D ligand
interactions diagrams – molecular surfaces – rendering options

Domain Motif Searching in MOE
structural search – sequence independent search – domain motif – similar
stuctural motif – nuclear receptor family

Flexible Alignment
building polysaccharides – oligosaccharides – carbohydrates – anomeric center –
structure minimization

LowModeMD
conformational search – loop sampling – tethered restraints – LowModeMD – shape
descriptors

MedChem Transformations In-Cleft
molecular transformations – reactions – active site constraints – modification
in the receptor pocket

Pharmacophore Query Editing and Searching
pharmacophores – extended hueckel theory – query editor – excluded volumes –
pharmacophore search

Protein Alignment and Superposition
sequence alignments – structural superposition – sequence similarity – sequence
identity

Protein Ligand Interaction Fingerprints (PLIF)
protein alignments – protein-ligand databases – PLIF – phamacophore query
generator

QSAR: Modeling Experimental Data
QSAR – molecular descriptors – model validation – data analysis – plots

SD Pipelining Tools - How to Create a Fragment Database
SD pipeline tools – fragment database – scaffold replacement – data preparation
– molecular conformations

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