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FACS Newsletter 1/2003 Report on ¡°Bioactive Discovery in the New Millennium¡±
February 5-9 2003, the Cumberland, Lorne
FEDERATION OF ASIAN CHEMICAL SOCIETIES
Medicinal Chemistry Project
Directors: Dr. David Winkler (Australia); Dr. Seung-Eun Yoo (Korea)
The conference was an international meeting which focused on cutting edge methods of discovering and developing new bioactive agents. It was held at the Cumberland resort in the seaside town of Lorne, Victoria, Australia. The conference abstract book and program are available as an Adobe PDF file which accompanies this report.
The conference was a joint meeting of:
- the Biomolecular Chemistry Division of the Royal Australian Chemical Institute
- the European Chapters of the Molecular Graphics and Modelling Society
(MGMS)
- the Australian Molecular Modelling Workshop (MM2003)
- the Medicinal Chemistry project of the Federation of Asian Chemical Societies
The symposium aimed to facilitate dialog on multidisciplinary approaches to the design and development, not only of pharmaceuticals but also veterinary drugs, agrochemicals and other bioactive agents. Given the involvement of several specialist modelling societies, and the overlap with the structural biology conference, there was a focus on the use of computational methods and molecular modelling to design new bioactive agents using protein structure information. The conference attracted 175 participants and 11 trade exhibitors. Approximately 50 oral papers and 50 posters were presented.
Multidisciplinary aims. Conference topics included: natural bioactive compounds; de novo design; molecular docking methods; novel organic and biomimetic synthesis, chemistry driven lead generation and optimization; quantitative structure-activity relationships (QSAR); soft computing methods and complex systems; measurement and modelling of ADME properties; informatics; quantum chemical methods and applications; high throughput structural biology, NMR studies of ligand-receptor interactions, molecular mechanics and dynamics; pharmacology; toxicology
The conference provided a very strong line up of plenary speakers.
Dr. Frank Blaney
(Glaxo Smithkline)
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7TM Models and Drug Design - The Second Decade
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Prof. Mark von Itzstein
(Federation Fellow, Australia Prize, Griffith University)
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Probing sialic acid-recognizing proteins as targets for drug
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Dr. John Tallarico
(Harvard Medical School)
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A one bead, one stock solution approach to the use of small molecules for chemical genetic studies; building up to Chembank
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Dr. Richard Cramer
(CSO Tripos Associates)
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Virtual screening with topomeric
CoMFA.
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Prof Paul Alewood
(Adrien Albert lecturer, IMB)
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Controlling the cysteine frameworks of cyclic conotoxins
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Prof. Martyn Ford
(Portsmouth)
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Selecting compounds for high throughput screening using artificial neural networks
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Dr. Linda Brinen
(Stanford Synchrotron)
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High-Throughput structural genomics applied to a small proteome
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Prof. Graham Richards
(Oxford)
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Pattern recognition and the use of grid computing
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Prof. Glen Kellogg
(Virginia Commonwealth)
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Getting it right. Modelling of pH, solvent and ¡°nearly¡± everything
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Dr. Jill Gready
(ANU)
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Questions and opportunities in using MD simulations with QM/MM potentials to study enzyme reactions
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Prof. Paul Wender
(Stanford)
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The chemistry-medicine continuum: New leads, new drug delivery systems, and the virtual medicinal chemist
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Dr. Bob Clark
(Senior Director, Tripos Associates)
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Potential pitfalls in structure-based modeling of
DM-PK properties
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Dr. David Manallack
(Denovo)
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Application of Quasi2 for Drug Discovery: An Extended Pharmacophore Generation and Database Searching Program
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Dr. C.M. Venkatachalam
(Accelrys)
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Advances in structure-based pharmacophore design
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Prof. Peter Doherty
(Nobel Laureate, Melbourne and St
Jude¡¯s Children¡¯s Hospital)
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Hierarchies and Specificity Characteristics of the Virus-Specific CD8+ T Cell Response
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Dr. Regine Bohacek
(Boston Denovo)
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AlleGrow and
FLO+: new tools for drug design
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Dr. Ajay Royyaru
(IBM Blue Gene Project) |
What¡¯s so good about real proteins?
45min |
Dr. Dan Stevens
(SGI)
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High-Performance Computing Technologies and Trends
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Dr. Tim Clark
(Erlangen)
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New Trends in Activity and Property Prediction
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The conference also held a ¡°Startups and Spinoffs¡± workshop exploring the path between scientific discovery, invention and ultimate spinoff company. The panelists included: Prof. Paul Wender, (CellGate, Libraria); Prof. Graham Richards, (Oxford Molecular); Prof. Glen Kellogg, (EduSoft); Prof. Paul Alewood, (Auspep, Xenome); Dr. Seb Marcuccio, (Boron Molecular). The speaker presentations were followed by a panel and floor discussion and questions.
International outreach.
The conference had delegates from 18 countries. There was a strong representation from the Asia-Pacific region: Australia, New Zealand, China, Japan, Korea, Turkey, Iran, and India. It was a joint meeting with two other international societies, and provided opportunities to strengthen ties with them. Discussions were held on starting an Asia-pacific Chapter of the MGMS.
Student participation.
The Project believes strongly that every effort needs to be made to help students participate in these conferences. Using the conference budget, we provided four $250 or $500 bursaries to students and academic staff from FACS member countries who presented talks or posters at the meeting. We also had three student prizes comprising $200 plus an Aust. J. Chem. subscription for the best oral presentation, and two prizes of $150 plus subscription for the best posters. Due to the conference being designed to maximize interactions between delegates, students were able to talk to and mix with some of the ¡®legends¡¯ of their field over meals or at social functions. This provided a very valuable inspirational component for the students.
10ACC support.
The conference provided an opportunity to approach potential speakers and sponsors for the Medicinal Chemistry symposium at the 10ACC in Hanoi. One company, Accelrys, has offered to support an eminent speaker and possibly provide sponsorship or a trade exhibit in Hanoi. Other selected speakers will also be approached in the follow up to the conference to obtain a strong line up for the medicinal symposium. There were also offers of speakers from India.
David Winkler
10 February 2003
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