Discovery Studio provides 11 default feature definitions that are used during pharmacophore modeling. Sometimes it is necessary to modify a default feature definition to address a specific need. For example, you may want to allow a particular functional group in a molecule to be recognized as a pharmacophore feature. Discovery Studio provides an interactive environment for modifying and creating pharmacophore features.
During this course you will learn how to customise pharmacophore features using the Customise Pharmacophore Features tool and how to use this new feature in pharmacophore design.
Duration: 0.25 day
Intro to Pharmacophores and Manual Pharmacophore Building
Understand pharmacophore definitions and feature types
Create a variety of different pharmacophore queries including substructure queries, shape, fragment-based and feature-based hypotheses
Create 3D QSAR pharmacophores from activity data training sets
Refine pharmacophores with excluded volumes using data from inactive ligands
Duration: 0.5 day
Analysis of Pharmacophore Results
Analyse ligand pharmacophore mappings to understand fittings of ligands to hypothesised models
Profile libraries of ligands against multiple pharmacophores for validation, or a database of pharmacophores for profiling
Screen libraries of ligands against superset pharmacophores to identify key significant features
Duration: 0.75 day
Database Building and Searching
It is possible to create multi-conformation databases which can be used for pharmacophore searching.
This course will go over the steps necessary to build multiconformer Catalyst databases both from the Discovery Studio interface as well as using the catDB utility program.
It will also highlight some of the important considerations when building large databases.
It is possible to create multi-conformation databases which can be used for pharmacophore searching.
This course will go over the steps necessary to build multiconformer Catalyst databases both from the Discovery Studio interface as well as using the catDB utility program.
It will also highlight some of the important considerations when building large databases.
It is possible to create multi-conformation databases which can be used for pharmacophore searching.
This course will go over the steps necessary to build multiconformer Catalyst databases both from the Discovery Studio interface as well as using the catDB utility program.
It will also highlight some of the important considerations when building large databases.
Duration: 0.25 day
QSAR
This course covers an introduction to the QSAR tools available in Discovery Studio to give an overview of the various different descriptors which can be calculated within the application.
The course also describes the available regression methods and highlight the main parameters affecting each algorithm as well as providing a comparison of the various techniques.
Other Languages
