Experimental and Computational Approaches to Structure Based Drug Design

Erice, 9 - 19 May 1996

A Report

the 24th crystallographic course at the E. Majorana Centre, Erice, Sicily, Italy.

Director : P. Codding, Calgary, Canada.

Co-Organizers : G. Klebe, Ludwigshafen a.R., Germany and D.C. Rohrer, Kalamazoo, USA

Acknowledgements (added on Nov 2009 to stress the difference with the present situation)

This course has provided participants - 108 coming from 28 countries - with an overview of drug and macromolecular crystallography snd molecular computational methods with the aim of achieving a mutual understanding of the advantages and assumptions of the different approaches.

The photo shows seated in first row Lodovico, Maria Rosa D'Acunto, Francesca Liubich, five to be nominated, Richard
Pauptit, … and in second row Kim Woods, ….., Neera Borkakoti, ……, Penny Codding, five to be nominated,
Brian Shoichet, Paola Spadon; in the third row, after three to be nominated, you can even distinguish Liyang Shen….

 21 invited speakers have delivered instructions in several formats. Recent research results have been presented and discussed to demonstrate the application of the methods taught during the course and practised as group tutorials.

Topics have included crystallographic studies of drugs and macromolecules, databases, computational methods for drug design, target-ligand interactions, immunology. The following invited speakers have contributed : F.H. Allen, Cambridge, UK; E. Benedetti, Naples, I; T.L. Blundell. London, UK; N.N. Borkakoti, Welwyn, UK; P.M. Colman, Parkville, AU; W.L. Duax, Buffalo, USA; P. M. D. Fitzgerald, Rahway, USA; G. Folkers, Zurich, CH; P. Grootenhuis, Oss, NL; T. Hendrickson, San Diego, USA; W. G. J. Hol, Seattle, USA; G. Klebe, Ludwigshafen, D; F. Jorgensen, Copenhagen, DK; R. Pauptit, Cheshire, UK; D.C. Rohrer, Kalamazoo, USA; M. Ross King, London, UK; B.K. Shoichet, Eugene, USA; J.P. Snyder, Emory, GA, USA; R. Stroud, San Francisco, USA; R.C. Wade, Heidelberg, D; K. Watson, Oxford, UK.

After introduction of the fundamentals, the participants were given opportunities in the tutorials to experience the use of softwares discussed in lectures. Later, presentations of leading edge research brought the audience to latest developments. Notable successes in the design of HIV protease inhibitors, heparin-like anti-coagulants, and collagenase inhibitors were appreciated. In addition, many examples of continuing efforts to design useful therapeutic agents were presented and each case study sparked a lively discussion about approaches and assumptions in the design strategy. Time was provided for a brief oral preview by many of the poster authors and for extensive discussion between the authors and participants at the poster displays. The book of collected lecture notes, 436 pages, is no longer available but it will be printed by Kluwer as a volume in the Nato series note added later : the book has appeared in the fall 1998).


At the closing cerimony, after attractive and humourous speaches by Penny Codding and Paula Fitzgerald, the "Erice Vaciago Award 1996" to the most dynamic (in the lecture hall) "young" student was delivered to Nathalie Strynadka, Edmonton, Canada

One sample of the sort of extra scientific activity is also provided by the photo taken by Bill Duax, Buffalo, at the dinner where the "surviving" participants in the very first (26 March to 8 April 1974, Director Michael M Woolfson) Erice course were invited, with a few "outsiders" (i.e. school children at the time…..). From left, standing Peter Colman, Frank Allen, Ettore Benedetti, Janet Moloney, Liyang Shen, Mrs Tsoucaris, Georges Tsoucaris (only 33% of him were in the original photo); seated Caroline Duax, Judith Howard, Lodovico, Suzanne Fortier.


Photos and more details on the meeting are to be found here (not available anymore)



Posted 26th July 1996, photo added on 24 Oct 1998

Lodovico Riva di Sanseverino, fax +39 051 2094912

Email: riva@geomin.unibo.it after 2007 lodovico.riva@unibo.it