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General Departmental Seminar Series


Computer-Assisted Pharmaceutical Drug Design:
Current Approaches and Future Challenges

Lyndia Kavraki, Rice University

Friday, November 5, 1999, 4:00-5:00 pm

Rm 1221 Computer Sciences and Statistics Center
1210 W. Dayton

ABSTRACT

The rational approach to pharmaceutical drug design begins with an investigation of the relationship between chemical structure and biological activity. Information gained from this analysis is used to aid the design of new, or improved, drugs. Primary consdierations during this investigation are the geometric and chemical characteristics of the molecules. Computational chemists who are involved in rational drug design routinely use an array of programs to compute, among other things, molecular surfaces and molecular volume, models of receptor sites, dockings of ligands inside protein cavities, and geometric invariants among different molecules that exhibit similar activity (pharmacophores).

In this talk, I will briefly describe areas of computer-aided drug design that are important to computational chemists but are also rich in algorithmic problems and have attracted the attention of computer scientists. Then I will concentrate on my recent work in the areas of conformational search, docking, and pharmacophore identification.


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