Course Description

This course covers methods for pharmacophore model development on structures of known ligands. Users will gain hands-on experience creating pharmacophore models, and then using these models to find other molecules capable of fitting the pharmacophore model.

Who Should Attend

Molecular modelers and chemists who employ ligand-based design techniques. Researchers who are investigating the 3D-requirements for biological activity in the absence of a receptor structure.

Requirements

Before attending this course, participants should be able to perform the following tasks in SYBYL: Manipulate molecules using a mouse, display structures from a molecular spreadsheet. These topics are covered in the course Geting Started with SYBYL-X .

What You Will Learn

• Determine the geometric requirements for ligand activity.
• Find compounds that match a pharmacophore model.
• Improve database search results by enhancing queries.
• Evaluate how well compounds align to a pharmacophore model.

Course Topics

Course Objectives

1. Generate and examine pharmacophore models for a given dataset.
2. Identify models that have favorable scores.
3. Align compounds to a pharmacophore model and view the alignment.
4. Modify the features and constraints of a 3D query generated from a pharmacophore model.
5. Conduct database searches and assess the enrichment factor for queries.

Modules Used

SYBYL-X (GALAHAD, GASP and UNITY).

Course Length

1 day

Pricing Information

Tripos, Inc. reserves the right to modify course content at any time without prior notice.