Course Catalog

Computer Assisted Drug Design

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).

Course Details

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.

Information

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.

Who Should Attend

The course is structured for M.S. or Ph.D. level scientists in the fields of pharmaceutical, biotechnology, organic, medicinal, biochemistry, pharmacology, or toxicology. A basic knowledge of physical and organic chemistry is assumed.

Benefits

  • Receive instruction from and consult with internationally known experts in the field.
  • When and how to use CADD methods in your research (and when not to).
  • Where various pitfalls and limits may confront you as a new (or experienced) user.
  • Which methods are best to use to solve your particular research problems.
  • Take home a step-by-step instruction package you?ll refer to time and time again after returning to your office or lab.

Agenda

  • 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.

Course Locations

Date

TBA

Check-in opens at 7:30 a.m. on the first day of the course.

Course runs from 8:30 a.m. to 5:00 p.m. each day.

Register Via Mail

Venue

The course fee includes a course binder and a continental breakfast each day.

Five for Four! Register five people for one course, one person for five courses, or any combination in between and your fifth registration is free. Note: This discount is only available if you register by fax or mail and mention this discount. May not be combined with any other offer.


Pricing
  Member Non-Member
Advanced $1,695 $1,895
Standard $1,895 $2,095

About the Instructors

  • Dr. Alexander Tropsha

    is K.H. Lee Distinguished Professor and Associate Dean for Research at the UNC Eshelman School of Pharmacy, UNC-Chapel Hill and teaches Computer-Assisted Drug Design.

  • Dr. Terry Lybrand, Ph.D.

    is a Professor of Chemistry and Pharmacology at Vanderbilt University.

  • Dr. J. Phillip Bowen

    is Professor of Pharmaceutical Sciences and Director of the Center for Drug Design in the Collage of Pharmacy and Health Sciences at Mercer University.