Abstract:
This talk will summarize experiences with a variety of computational methods in
drug design including pharmacophore mapping, 3D QSAR, 3D database searching,
and de novo drug design. Examples will be taken from the design of novel,
selective, and potent D1 dopaminergic agonists. Additionally, how these
concepts and practices merge with the newer interests in molecular diversity
and combinatorial chemistry will be discussed.

Two recent books edited by Dr. Martin illustrate the enthusiasm for computer
assisted molecular design. The first, "Designing Bioactive Molecules" co-edited
with Prof. Peter Willett, provides provocative reviews of the major techniques
listed above. The second, two volumes of 3D QSAR in Drug Design co-edited with
Hugo Kubinyi and Gerd Folkers, contains 35 chapters on 3D QSAR alone. The talk
will summarize the current state and the challenges still ahead for these
methodologies.

Molecular diversity analysis and all of its applications presents a new
challenge. Now the methods need to be both accurate and amazingly fast. What is
the current state and the challenges ahead for these approaches.