New Perspectives in Drug Design: (Rhone-Poulenc Rorer round table conferences)

Drug design is intrinsically involved in the discovery of a new drug: it can be incorporated into the identification of a lead compound by intelligent screening; involved when a new molecule for synthesis is created by computer or by intuition, based upon an intelligent understanding of the protein target; or in converting compounds such as peptides and carbohydrates into peptidomimetics or carbohydramimetics, retaining the original role of the compound while operating pharmaceutically. The design element is involved in the application of knowledge of structure-activity relationships to predict activities of designed but yet unsynthesized compounds, and in the synthesis itself. This text updates the first Rhone-Poulenc Rorer Round Table Conference volume on the subject of drug design. It covers topics from the practicalities of synthetic organic chemistry to the potential pitfalls in the mathematics of free-energy calculations.

Table of Contents:
Some interactions of macromolecules with low molecular weight ligands - recent advances in peptidomimetic research, R.F. Hirschmann; drug design based on structural similarity and molecular biology, B.P. Roques; topochemistry and inhibition of carbohydrate-mediated cell adhesion, C.H. Wong; the interplay between intuition and computer assistance in the design of enzyme inhibitors - macrocyclic phosphonamidates as inhibitors of thermolysin, P.A. Bartlett et al; total synthesis of taxol and designed taxoids, K.C. Nicolaou and R.K. Guy; the age of structure - the role of protein crystallography in drug design, D. Ringe and G.A. Petsko; molecular modelling of the adenosine A receptor, A.P.I. Jzerman et al; challenges in structure-based drug design, I.D. Kuntz et al; optimization of combinatoric problems in structure generation for drug design, P.M. Dean et al; free energy calculations in drug design, a practical guide, A. Mark and W.F. van Gunsteren; conformational analysis in site-directed molecular design, A.R. Leach; application of computer-aided drug design techniques to lead generation, R.A. Lewiset al; "molecular mimics" as approaches for rational drug design, A. Laoui et al; modelling and chemometrics in medicinal chemistry, S. Clementi et al.