Cheminformatics - Workshop Outline

June 2-3, 2005
Burnaby, B.C.
CBRi Facility at BCIT-Burnaby Campus
Gait Bldg. NE25, Rm. 304
MAP

Workshop Leader: Dr. Oreola Donini

Day 1 : June 2, 2005

Introduction to Cheminformatics and its application for drug discovery
- Chemical and physiochemical parameters in drug design
- Overview of available methodologies
 § Data collation
 § Ligand based design
 § Receptor based design

Data handling and integration
- Making databases “chemistry aware” – representing, visualizing and searching chemical structures
- Assessing data quality – qualitative vs. quantitative data and analysis techniques
- Integrating biological and chemical data
- Data integration in the lab
- Integrating public and private data

Lunch Demo:
Demonstration of available chemical data integration products
(Accelrys Accord, Activity Base)

Ligand based design
- Library design, acquisition and maintenance
  §  Diversity and cluster analysis
- Quantitative structure-activity analysis (QSAR) with 2D and 3D descriptors
  § Genetic algorithms
  § PLS
- Pharmacophore analysis
- Predicting potential ADME/tox issues

DAY 2 : June 3, 2005

Receptor based design
- Characterizing protein-ligand interactions
   § Forcefields
   § Solvent treatments
   § Assessment of entropy
   § Scoring schemes
- Free energy calculations (molecular dynamics and Monte Carlo simulations)
- Docking and virtual screening
- Homology modeling

Lunch Demo:
Data pipelining – Pipeline Pilot

Lab-based session
- 4 structured problems to choose from:
§ ADME assessment of small molecules
§ Pharmacophore analysis
§ Docking and virtual screening
§ Library design
- Students could bring problems of their own to begin exploring with the available software
- Ideally each student would get a chance to try 2 problems

Lab review (60-90 minutes)
- Discussion of potential lab solutions
- Review of individual problems

**Note: The workshop content is subject to change. Please check the website for any updates.

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