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 Modern
Drug Target Crystallography and Structure Based Drug Discovery
Nov 09-10, 2006
Molsoft LLC facility
San Diego - La Jolla, California
MolSoft LLC and q.e.d. life science discoveries,
inc., are conducting a joint two day workshop
on Nov 09-10, 2006 at the Molsoft LLC facility in La Jolla
entitled "Modern Drug Target Crystallography and Structure Based
Drug Design". The course tutors will be Dr. Bernhard Rupp,
founder and president of
q.e.d. life science discoveries, and
Dr. Ruben Abagyan, founder
of Molsoft LLC, Professor of Molecular Biology at The
Scripps Institute, La Jolla.
For more information regarding the workshop please
contact
Andrew Orry, at Molsoft LLC, (858) 625-2000 (x108)
Who should attend?
This intense course (limited to 12 participants) will be suitable for
executives, scientists, and technicians in the field of biological
sciences and drug discovery, who wish to expand their knowledge in the
rapidly advancing field of high throughput drug target crystallography.
The course is designed for those who are considering to use
crystallography and virtual ligand screening as a tools in their drug
discovery research and wish an overview of the techniques as well as
researchers already familiar with crystallography and in-silico ligand
screening, who wish to learn more about cutting edge developments.
Familiarity with the basic concepts of protein structure will help in
following the course material..
The course includes protein
crystallization demonstrations, actual structure determination using
multiple anomalous dispersion methods and molecular replacement, model
building and refinement, structure validation, analysis and
interpretation, followed by in-silico
ligand docking and virtual library screening.
Length of Course
09.00 - 17.00 on Thursday, Nov 09 2006, 09:00-17:00 on Friday, Nov 10,
2006
Fees: US$ 499.- for
academics, US$ 899.- for commercial participants
Upon
completing this course, participants will:
1. Obtain an overview of the strengths and limitations of drug target
crystallography.
2. Understand the role and contributions of
crystallography in the field of drug discovery.
3. Understand
fundamentals of crystallization and crystallographic techniques.
4. Be able to assess quality and validity of protein drug target
structures.
5. Analyze and use crystal structures for drug discovery
6. Predict binding pockets and interaction sites
7. Identify drug receptor interactions by virtual ligand screening
8. Use cheminformatics and QSAR to identify new drug leads
9. Understand methods of molecular docking and virtual drug library
screening
Topics
and Course Organization
Introduction (9:00-10:45)
Preliminaries and Introductions
Overview of Molecular Structure
The Role
of Molecular Structure in Drug Discovery
Basic
Principles of Crystallography
Q&A
session 1 (15 min)
Coffee
Break (10:45 – 11:00)
Protein
Crystallization I (11:00-12:00)
Fundamentals of Protein Crystallization
Crystallization Techniques (with demonstration)
Crystallization Screening – Design Strategies
Q&A
session 2 (15 min)
Lunch (12:00-13:00)
Protein
Crystallization II (13:00-13:45)
Evaluation
of crystallization and Statistical Predictions
Cryoprotection
Crystal
Harvesting
High
Throughput Technologies
Q&A
session 3 (15 min)
From
Data to Structure I (13:45-15:00)
Data
Collection Strategies
Phasing
Principles and Examples
Molecular replacement
Phase bias removal
Ligand structures
Coffee Break (15:00 – 15:15)
From Data to Structure II (15:30-16:30)
MAD
Phasing
Phase Extension
De Novo Model Building
Model
Refinement
Q&A
session 4 (15 min)
Review
and Wrap-up Discussions (16:30 – 17:00)
Day two
From
Structure to Knowledge I (09:00-10:00)
Validation
of Protein Target Structures
Visualization, Analysis and Interpretation of Crystal Structures
Crystallographic Lead Optimization
Crystallographic Fragment Analysis
High
Throughput Technologies – Implementation and New Trends
Q&A
session 4 (15 min)
Overview: Challenges in Structure-Based Drug Discovery (10:00-10:45)
All computational hands-on experiments and demonstrations will be
undertaken using Molsoft's ICM tools.
Coffee Break (10:45 – 11:00)
Drug-Receptor Structure: Molecular Modeling and Structure Analysis
(11:00-12:00)
Linking
sequence to structure
Homology modeling
Loop modeling
Critical model analysis
Model refinement and simulations
Lunch (12:00-13:00)
Predicting Drug Binding Pockets and Interaction Sites (13:00-14:00)
Identifying ligand binding pockets
Predicting protein-protein interaction sites
Predicting Drug Receptor Interaction: Ligand Docking (14:00-15:00)
Crystal
and model structure preparation for docking – potential pitfalls
Rigid small-molecule docking
Induced fit and flexibility, fully flexible ligand and receptor
docking
Template docking
Predicting ligand receptor binding energies
Coffee Break (15:00 – 15:15)
Identifying New Drug Leads: Virtual Screening and Cheminformatics
(15:15-17:00)
Drug
databases and cheminformatics
Virtual screening
Ligand scoring and binder discrimination
QSAR |
