Course Description

This course explores the use of 2D-fingerprints in diversity analysis, and building combinatorial libraries. Course participants will learn to assess the diversity of compound datasets. Users will also learn to select sets of compounds based on molecular diversity or similarity, and to fill voids in corporate databases.  They will also build core-based and reactant-based combinatorial libraries of compounds.

Who Should Attend

Researchers who design combinatorial libraries, and who want to use diversity and/or similarity as a criteria for selecting molecules.

Requirements

Before attending this course, participants should be able to perform the following tasks in SYBYL: Build molecules, create molecular spreadsheets, add columns to molecular spreadsheets, and create graphs from molecular spreadsheet columns.  These tasks are covered in the course Getting Started with SYBYL-X .

What You Will Learn

• Create virtual combinatorial libraries rapidly.
• Create libraries designed for synthesis.
• Produce clear visual images to communicate molecular diversity.
• Enrich datasets by selecting compounds with metrics similar to active compounds.
• Choose vendor compounds to purchase by filling voids in corporate databases.
• Reduce costs by selecting diverse compounds for testing.
  

Course Topics

Course Objectives

1. Create core-base libraries from a core structure and a list of variations.
2. Filter your reagent lists to remove reactants that contain undesirable functional groups.
3. Create reaction-based libraries given a reaction scheme, a product structure, and lists of reagents.
4. Examine molecular diversity by producing graphs of nearest-neighbor Tanimoto distribution.
5. Select diverse subsets using fingerprint metrics, and compare parent to subset.
6. Fill diversity voids in a simulated corporate database using fingerprints.
7. Identify compounds that are similar to known actives using fingerprints.
   

Modules Used

SYBYL-X (Legion and Selector)

Course Length

1 Day

Pricing Information

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