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Ligand Based Design Training

Creating Customised Features

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

Duration: 0.75 day

Automatic Hypothesis Generation - HipHop/HipHopRefine

  • Create common feature pharmacophores from active ligand training sets
  • Generate pharmacophore-derived alignments of ligands
  • Use data from inactive ligands to add excluded volumes to pharmacophores to reduce false positives

Duration: 0.5 day

Automatic Hypothesis Generation - HypoGen/HypoGenRefine

  • Create 3D QSAR pharmacophores from activity data training sets
  • Refine pharmacophores with excluded volumes using data from inactive ligands

Duration: 0.5 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.

The course will cover the following topics:

  • Introduction to QSAR
  • Working with descriptors
    • available descriptors
    • how to calculate them
    • how to use them
  • Regression techniques
    • Available methods
      • Advantages and applicability
  • Modern methods
    • Available methods
    • Advantages and applicability
  • Example workflow
    • How to apply the generated models

Duration: 1 day

Library Design

Duration: 1 day

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