Molecular Modeling/Computer-aided Drug Design Tutorial
Terry P. Lybrand
Description
Computational tools have become increasingly important in the
drug discovery and design processes. Methods from computational
chemistry are used routinely to study drug-receptor complexes
in atomic detail and to calculate properties of small molecule
drug candidates. Tools from information sciences and statistics
are increasingly essential to help organize and manage the huge
chemical and biological activity databases all pharmaceutical
companies now possess, and to make optimal use of these databases.
This tutorial session will provide an overview of several
computational techniques and applications areas of importance
in contemporary drug design programs. Some specific topics
to be addressed include:
- molecular docking (including methods and scoring functions)
- ligand binding free energy calculations (both detailed
simulation methods and empirical methods)
- de novo drug design (for structurally well-defined receptor
targets)
- pharmacophore elucidation
- QSAR/QSPR
- combinatorial library design (including issues such as
molecular similarity/diversity calculations, etc.)
A syllabus with lecture notes, including a detailed bibliography,
will be available prior to the tutorial workshop.
Biographical Sketch
Terry P. Lybrand has
been on the faculty at the University of Washington since 1990, where he is
currently Associate Professor of Molecular Bioengineering, Chemistry, and
Director of the Whitaker Molecular Modeling Laboratory. He received his
Ph.D. in Pharmaceutical Chemistry with Prof. Peter Kollman at the University
of California in 1984. After postdoctoral work with Prof. J.A. McCammon, he
was a Fellow at the Minnesota Supercomputer Institute and Assistant
Professor of Medicinal Chemistry at the University of Minnesota from
1988-90. Prof. Lybrand was the recipient of a McKnight Land Grant
professorship at the University of Minnesota, an NSF Presidential Young
Investigator Award, and a Searle Scholars' Award. He has done consulting
work and contract research for numerous pharmaceutical and biotechnology
companies, and taught molecular modeling workshops for the American Chemical
Society, the European Association for the Study of Diabetes, and various
other organizations. Prof. Lybrand's research interests focus mainly on
small molecule drug design, computer-aided protein engineering, and
integration of bioinformatics techniques with drug design applications.
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