Essentials of Computer-Assisted Drug Design
| Type |
Course |
| Language |
English |
| Date |
August 17, 2009
to
August 18, 2009
|
| Venue |
Crowne Plaza Hotel - The Hamilton
1001 14th St NW
Washington,
DC
20005
US
|
| Chemistry Specialties |
- drug design and discovery
|
| Chemistry Techniques |
|
| Contact |
American Chemical Society
1155 Sixteenth Street, NW
Washington,
DC
20036
US
(800) 227-5558
shortcourses@acs.org
|
| Add event to calendar |
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|
This introductory course will be especially valuable to both industrial and academic chemists and other R&D scientists who wish to use computer-based methods to enhance the productivity of their research in the fields of organic chemistry, medicinal chemistry, biochemistry, or molecular design for pharmaceutical or agrochemical applications. The relevant medicinal chemistry background and concepts will be presented. While covering the fundamental concepts behind the methods, this course will provide a strong focus on the practical aspects of computational chemistry and computer-assisted drug design. The course instructors will present an overview of approaches for both ligand and target discovery such as similarity searching, pharmacophore modeling, QSAR, structure-based drug design (docking and scoring), virtual screening, ADMET property prediction, as well as relevant elements of bioinformatics (DNA and protein sequence and structure analysis).
Key Topics
* How to design and interpret the results of computational chemistry (molecular mechanics and quantum mechanics) studies.
* When to use CADD methods in your research (and when not to).
* Which methods are best to use to solve your particular research problems.
* Ligand-based drug design approaches and examples.
* The impact of pharmacophore modeling in drug design.
* Structure-based molecular design approaches and examples.
* Methods and applications of quantitative structure activity relationships (QSAR).
* 3D database search strategies and their applications to molecular design.
* Modern structure-based and de novo molecular design approaches, including most recent developments, such as virtual high-throughput screening, docking and scoring.
* Database mining and data analysis approaches.
* Chemical diversity, combinatorial library design, and analysis.
* Sequence alignments and database searches, gene identification and prediction, protein structure comparison and classification, knowledge-based protein modeling, and structural genomics.
* Recent predictive Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) methods and examples.
Session titles
* Discussion of useful computational methodologies and how to interpret the results of the various calculation methods.
* When to use computational methods in your research (and when not to).
* Where various pitfalls and limits may confront you as a new (or experienced) user.
* Demonstrations of software solutions. Each registrant is encouraged to bring their own laptop.
* The impact of pharmacophore modeling in drug design.
* Structure-based molecular design methods and examples.
* Methods and applications of quantitative structure activity relationships (QSAR).
* The basics and specifics of 3D database search strategies and their applications to molecular design.
* Modern structure-based and de novo molecular design approaches, including most recent developments, such as virtual high-throughput screening, docking and scoring.
* Database mining and data analysis approaches.
* Understanding and managing chemical diversity, combinatorial library design, and analysis.
* Recent developments in bioinformatics, including sequence alignments and database searches, gene identification and prediction, protein structure comparison and classification, knowledge-based protein modeling, and structural genomics.
* Modeling of Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET).
* Pharmacokinetic concerns in medicinal chemistry.
* Case studies in computer assisted drug discovery.
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