From: chemistry-request at
To: chemistry-request at
Date: Tue Apr 11 11:20:54 2006
Subject: 06.07.03 Drug Discovery Design & Planning Methods, Oxford University, UK
We are holding a hands-on 5 Day eCheminfo Advanced Training Week for 
chemists and informaticians working in drug discovery the week of 
3-7 July 2006 at the Chemistry Research Laboratory, Oxford University, 
Oxford, UK.  The week will consist of interactive pragmatic workshops 
ed by leading experts and industry practitioners.  We will work through 
in detail and discuss practical examples, methods and emerging techniques.

Topics to be covered include Virtual Screening & Docking, Structure-based 
Drug Design, Reaction Planning & Library Design, Latest advances in ADME 
 Predictive Toxicology, Data Analysis & Visualisation and Integration of 
Cheminformatics & Bioinformatics Tools & Data.

These workshops are aimed to provide a set of stimulating workshops using 
latest advanced modelling techniques of relevance to chemists, life 
scientists and modellers working in drug discovery.  Participants should 
return to their labs with new ideas, best practices and software 
experiences to maximise productivity in their own drug discovery research 

Workshop groups will study problems with hands-on examples using 
leading-edge software and discuss complex issues highlighted by examples 
and case studies presented by instructors.  Software packages and an 
IT classroom will be used by instructors and participants to work through 
the problems. Participants may propose problems and issues to the faculty 
ahead of the workshop week and can also bring their own laptops to test 
software on their own test problems.

Participants will have ample opportunity to discuss their perspectives and 
criticisms of the methods studied and should take-away key nuggets of 
understanding from these intensive sessions.

Program includes the following workshops:

In silico Library Enumeration of Synthetically Feasible Libraries
Workshop Instructors: Gyorgy Pirok, Chief Technology Officer, ChemAxon
and Daniel Butler, Scientific Executive, Inhibox

Reaction Modelling and Prediction of Reaction Thermodynamics & Kinetics
Workshop Instructor: David Gallagher CAChe, BioSciences Group, Fujitsu

Applications of Filtering and Similarity in Virtual Screening 
Workshop Instructor: Paul Hawkins, OpenEye Scientific Software

User Perspective Evaluation of Virtual Screening Methods
Workshop Instructor: David Lloyd, Hitachi Professor, Trinity College Dublin

Advances in Virtual Screening and Structure-based Drug Design 
Workshop Instructors: Jas Gata-Aura and Gerd Rather, Schrodinger

Data Analysis & Visualisation in Discovery Chemistry & Biology
Workshop Instructor: Lennart Eriksson, Umetrics

Predictive Toxicology
Workshop Instructors: Mark Cronin, Liverpool John Moores University and 
Scott McDonald, Lhasa Limited

Discovery Data Mining using Data Pipelining
Workshop Instructor: Rob Brown, Scitegic

More details on the workshops can be found on the eCheminfo website at

We have available a limited number of rooms in college in Oxford and will 
offer these rooms at no additional cost on a first-come first-served basis 
to registrants registering during the early registration period. 
Early Registration period runs through 30 April 2006 and includes 5 
nights bed & breakfast accommodation in college. Please book early as 
places are limited!

The registration fee of 1350 Pounds Sterling includes attendance at the five day 
workshop and provision of all supporting materials to use and take-home 
from the workshop. The fee also includes a lunch each day in addition to 
drinks and snacks for 2 breaks per day.

Registration at the workshop also includes a one year annual membership 
to eCheminfo (value 165 Pounds Sterling) and access to the online library of eCheminfo 
meeting proceedings (2003-present).

The workshops will take place at the Chemistry Research Laboratory, 
Oxford University, Oxford, UK.

This new state of the art facility provides 17,000 sq meters of research 
space to 400 researchers and at a cost of more than 60M is the largest 
capital project undertaken by Oxford University to date.  A virtual tour 
of the Laboratory is available at:

We will use the Chemistry Information Technology Center at the Chemistry 
Research Laboratory at Oxford University for all workshop sessions.  
The Center is equipped with 30 modern computer stations (25 PCs & 5 
Macintoshs) and 7 Dual Xeon/Pentium III Windows 2003 file servers with a 
highspeed ethernet connection to the University FDDI.  The IT classroom 
can be viewed in 3D at:

For further information and questions on these workshops & training 
program and registration, please contact eCheminfo Community of Practice 
Manager: Barry Hardy,  eMail: eCheminfo*|*, 
Tel: +41 61 851 0170
All @ signs were changed to *|* to fight spam. Before you send e-mail, you need to change *|* to @
For example: change joe*|* to
Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at