Subject: Advanced Course on Molecular Modelling and Drug Design

From: Jordi Quintana <[email-masked]>
Date: Mon, 17 Jun 1996 14:06:02 UTC+0100

Dear colleagues,

This course may be of interest to some of the members of this list.
It has been sent to several mailing lists, and we apologize if you receive
it several times.

Sincerly,

Jordi Quintana
Organizing Commitee, ADVANCED COURSE ON MOLECULAR MODELLING AND DRUG DESIGN
[email-masked]

ADVANCED COURSE ON MOLECULAR MODELLING AND DRUG DESIGN

15-20 September 1996
Hotel Eden Roc, Sant Feliu de Guixols, Spain

Organized by the Thematic Network on "Modelling of Bioactive Molecules"
under the auspices of the "CIRIT-Generalitat de Catalunya"

AIMS AND SCOPE OF THE COURSE

The course is designed to cover a wide range of topics regarding
molecular modelling and drug design. The course is aimed at providing
an up-to-date overview of the capabilities and successes that this
methodology has already provided in the fields of drug design and 
discovery. The course is addressed to scientists or Ph. D. students 
in Academia or Industry working in the field of molecular modelling of 
bioactive molecules and scientists in interdisciplinary teams interested
in broadening their knowledge on these topics.

ORGANIZING COMMITTEE

A. Palomer (Labs. Menarini SA, Badalona)
J.-J. Perez (Univ. Politecnica de Catalunya, Barcelona)
J. Quintana (Labs. Dr. Esteve SA, Barcelona)

BOARD OF SPEAKERS

G. Cruciani (Univ. of Perugia)
A. Giolitti (Menarini Farmaceutiche, Firenze)
P. Goodford (Univ. of Oxford)
Y. Martin (Abbott Labs., Chicago)
M. Pastor (Univ. of Alcala de Henares / Univ. of Perugia)
D. Smith (Pfizer, UK)
H.-P. Weber (Nova Research Services, Basel)

TOPICS COVERED 

* Introduction

General Overview
Modelling Methodologies 

* Structure-Based "Direct" Drug Design

Protein structure determination: X-ray, protein homology and alternative
techniques.
Structure-Based de novo Drug Design methodologies.

* "Indirect" Drug Design

Pharmacophore development and receptor mapping.
3D-Database searching techniques.

* New Strategies and recent technologies in Drug Design
 
* Combinatorial Libraries

Design and development of Comb. Libraries for New Lead generation
The Molecular Diversity problem

* Physico-Chemical Properties Calculation

* Chemometrics in Drug Design

Statistical techniques behind QSAR
Classical QSAR. Molecular descriptors
3D QSAR and CoMFA

* Jump from Drug Design to Discovery and Development

Drug Metabolism and pharmacokinetics. 
Toxicology considerations.
Problems and drawbacks on Drug Discovery and Development. Case studies

* Case Studies

Afternoon Sessions will be partially devoted to discussion of examples of
drug discovery where molecular modelling played a key role in the process.
Complementary tutorials will help to clarify the modelling aspects.

Discussion will be encouraged in daily sessions that will include a summary
of the topics covered during the day.

GENERAL INFORMATION

Sant Feliu is a village about 100 km north from Barcelona. Formerly devoted
to fishing activities, from the early sixties it has become one of the
favorite tourist destinations of the Costa Brava. The hotel Eden Roc is
strategically situated on a cape, dominating a nice view of the village and
beaches. The hotel offers a large number of facilities including a conference
room, swimming-pool, jakuzzi,etc. 

The official language of the course will be English

There will be shuttle service connections from the Barcelona airport to the
school location on Sunday 15th, and back on Saturday 21st.

INFORMATION

Requests for information should be sent to the Course Secretariat: 

Attn. Montse Lazaro
Associacio de Quimics de l'IQS (AIQS, Spain) 
Via Augusta, 390 
08017 Barcelona, SPAIN
Tel. & Fax.: +34 3 2804276 
E-mail:[email-masked]

or obtained from the web page:
http://www.upc.es/QSAR/

---

From: A J Turner <[email-masked]>
Date: Mon, 17 Jun 1996 17:15:50 +0100 (BST)

Hi!

Upon further inspection, using much slow dynamics, it can be seen that 
the 'problem' is that hydrogen atoms are becoming intertwined and stuck!

   H-O-H
H-O-H

I find it hard to see that a hydrogen atom would bury its self in the 
electron cloud connecting another hydrogen to its oxygen.  I can only 
assume therefore that this is an anomaly of the force field.

Can anyone suggest how to get rid of it?

Best wishes

Alex

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