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Advances in Drug Discovery Informatics

The eCheminfo Autumn Community of Practice Meeting will take place 14-17 October 2008 at Bryn Mawr College, Bryn Mawr, Philadelphia, USA to discuss the latest advances in drug discovery informatics including the following topics:

Cheminformatics, Bioinformatics, Medicinal Chemistry, Drug Discovery Innovation, Structure-based Drug Design, Screening, Docking, Structural Biology, Predictive Toxicology, Predictive ADME, Chemogenomics

Program Summary
Docking & Scoring, chaired by Chaya Duraiswami (GlaxoSmithKline)
Application of MM-PBSA Free Energy Methods in Drug Discovery, chaired by Judith Lalonde (Bryn Mawr College)
Accurate Calculation of pKas, chaired by Paul Labute (Chemical Computing Group)
In Silico-based Chemogenomics, chaired by Fabrice Moriaud (MEDIT)
PDB Ligands: Analysing their Structure & Binding Data, chaired by Marc Nicklaus (National Institutes of Health)
Predictive ADME, chaired by Anthony E. Klon (Pharmacopeia Drug Discovery)
Predictive Toxicology, chaired by Artem Cherkasov (University of British Columbia)

Pre-Conference Workshop, 13 October 2008
Best Practices Virtual Screening Workshop chaired by Barry Hardy (Douglas Connect)

Speakers
John Irwin (UCSF), Georgia McGaughey (Merck), Johannes H. Voigt (Schering Plough), Lance Westerhoff (Quantum Bio), Zsolt Zsoldos (SimBioSys), Alexey Ornufriev  (Virginia Tech), David Case (Rutgers University), Rommie Amaro (USCD), Peter Coveney (Univ. College London), Anna Kohlmann (Ariad Pharmaceuticals), Scott Brown (Abbott), Emil Alexov (Clemson University), Jens Erik Nielsen (University College Dublin, Ireland), Darren Flower (Jenner Institute, UK), Maja Mihajlovic (City College of New York), Michael Keiser (UCSF), Brian Marsden (University of Oxford, UK), Alex Tropsha (UNC), John Westbrook (Rutgers), Howard J Feldman (CCG), Igor V. Filippov (NCI), Raul Cachau (ATP, SAIC-Frederick), Vincent T. Moy (University of Miami), Paul Hawkins (OpenEye), Yulia Borodina (NCBI), Gerhard Wolber (Inte:Ligand, Austria), Marc Nicklaus (NCI), James P. Snyder (Emory), Anne Chaka (NIST), Esther Kellenberger (Univ. Strasbourg, France), Renxiao Wang (SIOC, Shanghai, PR China), Jim Dunbar (University of Michigan), Janna Wehrle (NIGMS), Anton Hopfinger (University of New Mexico), Heidi Einolf (Novartis), Yojiro Sakiyama (Pfizer), Olga Obrezanova (BioFocus DPI, UK), Anthony E. Klon (Pharmacopeia), Artem Cherkasov (University of British Columbia, Canada), Ann Richards (US EPA), Curt Breneman (RPI), Barry Hardy (Douglas Connect), Weida Tong (FDA)

CFP
We invite contributed papers from members of academic, government research and commercial organizations on areas of new research and innovation involving drug discovery research informatics. The work presented should involve innovative new method development or application to drug discovery problems and involving methods from computational chemistry, computational biology, cheminformatics or bioinformatics. Studies including experimental work in medicinal chemistry, screening, experimental toxicology, pre-clinical evaluation, lead optimisation and translational medicine are welcome.

Abstracts (300-500 words) should be submitted to echeminfo -[at]- douglasconnect.com by 31 July 2008, and be accompanied by a short biography of the presenting author (300-500 words). Abstracts approved by the scientific organizing committee will be selected for scheduling on the conference program and in meeting poster sessions. Authors will be notified of acceptance as soon as a review of submitted materials takes place and at the latest by 15 August 2008.

Bursary
Bursary Awards will be used to support the attendance of a selection of academic young investigators at the meeting and workshops. Applicants can be working in any area of research related to drug discovery at the postdoctoral, graduate student and senior undergraduate levels.

To apply for the bursary please send an email with a) your abstract and biography (300-500 words each), b) your CV of 1-2 pages, c) a short description of your interests and career motivations related to drug discovery (300-500 words) to echeminfo -[at]- douglasconnect.com by 31 July 2008. The recipients of the bursary awards will be selected based on an evaluation of the quality and innovation of the described research and the potential positive impact of attendance at the meeting on their research and career progress. Authors will be notified of acceptance by 15 August 2008.

Poster Session
All InterAction Meeting registrants are eligible to present a Conference Poster. The Poster Sessions will take place in the evenings in Thomas Great Hall on campus, where refreshments and dinner are also served. Poster Abstracts (300-500 words) with Title, Institution, Authors and Contact Information should be submitted to barry.hardy -[at]-
douglasconnect.com  Abstracts will be considered based on date of submission and quality, and will be reviewed and accepted as they are received. To be considered for the formal program, they should be submitted at the very latest by 31 August 2008.

Download Program Brochure (pdf):

Download eChemProgramBrynMawr08-Final-v2.pdf

Contact:
Program: Dr. Barry Hardy, eCheminfo Community of Practice, Douglas Connect. Tel: +41 61 851 0170. barry.hardy -[at]- douglasconnect.com

Registration Enquiries: Nicki Douglas, Douglas Connect, Baermeggenweg 14, 4314 Zeiningen, Switzerland. Tel: +41 61 851 0461. echeminfo -[at]- douglasconnect.com or go to:

http://echeminfoBM810.eventsbot.com

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Docking pKas Virtual Screening PDB Ligands PDB Chemogenomics ADME ADMET Free Energy Predictive Toxicology Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting conference workshop Bryn Mawr Critical Path toxicology Bursary Life Sciences Pharma Innovative Medicines Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management events

Brochure for Autumn 2007 eCheminfo Cheminformatics Conference Available

The brochure for the eCheminfo Cheminformatics Conference is now available:

Latest Advances in Drug Discovery & Development
15-19 October 2007
Community of Practice Meeting, Autumn 2007
a joint InnovationWell and eCheminfo InterAction Meeting
Bryn Mawr College, Philadelphia
http://www.echeminfo.com/COMTY_conferences

Download the brochure as a pdf here:

Download eChemProgramBrynMawr07-web1.PDF

Look forward to seeing you there  - you will not find drug discovery informatics discussions to match these anywhere else in the world this year :)!!

Barry

eCheminfo InnovationWell cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening ADME ADMET toxicology Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop training Oxford Critical Path toxicology Bursary Life Sciences Pharma Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management events

Bursary Award for Drug Discovery Training Week in Oxford

The 5 Day eCheminfo Advanced Drug Discovery Training Week will take place 25-29 June 2007 at the Chemistry Research Laboratory, Oxford University, Oxford, UK. Topics to be covered include Virtual Screening & Docking, Structure-based Drug Design, Library Design, Latest advances in ADME & Predictive Toxicology, Data Mining, Analysis & Visualisation, Pharmacophores, Pharmacokinetics & Pharmacodynamics, Physiological-based Simulation 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. The workshop group studies problems with hands-on examples using leading-edge software and discusses complex issues highlighted by examples and case studies presented by instructors. A variety of leading software packages and an IT classroom are used by instructors and participants to work through challenging problems.

A Bursary Award sponsored by Chemical Computing Group (CCG) will be used to support the attendance of one academic participant, who may be working in any area of chemistry related to drug discovery. To apply for the bursary please send an email with a) description of your research; your training needs (ca. 500 words each), b) your CV to echeminfo [at] douglasconnect.com by 28 February. The recipient of the award will be selected based on an evaluation of the quality and innovation of the described research and the potential positive impact of the training on their research progress and will be notified by 15 March. We gratefully acknowledge the sponsorship support of CCG.

Download Program Brochure (pdf):

Download eChemProgramOxford07-v3web.PDF

More Information is available at http://www.echeminfo.com/COMTY_training

Barry Hardy

eCheminfo Community of Practice Manager

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop training Oxford Critical Path toxicology Bursary Life Sciences Pharma Drug DiscoveryResearch and Development Drug Development Healthcare Innovation Knowledge Management events

eCheminfo Membership & Workshop Activity for 2007

During November I will be planning the 2007 programs for the eCheminfo Advanced Training Week in Oxford and the InterAction Meeting in Bryn Mawr.  Please contact me with your interests and proposals!

Latest Advances in Drug Discovery Design & Planning Methods
a Hands-on 5 Day eCheminfo Advanced Training Workshop Week
June 25-29, Chemical Research Laboratory, Oxford University, Oxford, UK

Latest Advances in Drug Discovery & Development
eCheminfo Community of Practice InterAction Meeting
15-18 October 2007, Bryn Mawr College, Philadelphia, PA, USA
Themes: Screening, Medicinal Chemistry, Drug Design, Toxicology, Structural Biology, Bioinformatics, Cheminformatics

eCheminfo Gold membership
This entitles members to access eCheminfo meeting proceedings including audio, access to our Executive Insights reports from meeting and community of practice activities, and additional member discounts on meeting and training registration fees. 

Download eCheminfo2007MembershipForm.pdf

Barry Hardy

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop conference management Bryn Mawr Philadelphia Critical Path toxicology personalised medicine Life Sciences Pharma Drug DiscoveryResearch and Development Drug Development Healthcare Innovation Knowledge Management events

Latest Advances in Drug Discovery & Development - Program & Agenda

The final program and agenda for our 4 Day joint InnovationWell and eCheminfo Community of Practice Meeting on the themes of Innovation in Life Science & Healthcare Research & Product Development and Latest Advances in Drug Discovery & Development is now available and provided below.  The meetings will take place at Bryn Mawr College, Philadelphia, USA, 16-19 October 2006. Program brochures may also be downloaded here:

InnovationWell Program Brochure on Innovation in Life Science & Healthcare Research & Product Development (Autumn 2006):

Download innwprogrambrynmawr06final_web3.pdf

eCheminfo Program Brochure on Latest Advances in Drug Discovery & Development (Autumn 2006):

Download eChemProgramBrynMawr06-web1a4.PDF

Updates & Abstracts will be located at: http://www.innovationwell.net/COMTY_conferenceprogram/
and http://www.echeminfo.com/COMTY_conferenceprogram/

PROGRAM AND AGENDA

Monday 16 October

07.30 Registration & Welcome Coffee Opens, Thomas Great Hall

InnovationWell InterAction Meeting Session, 09.00 – 13.00
Utilising Knowledge Management to increase R&D Productivity along Critical Paths
Chair: Michael Liebman (Windber Research Institute)

Delia Y. Wolf (Harvard Medical School), What a Quality Assurance Program can do to Facilitate Clinical Research and Development Process
Peter Gates (Johnson & Johnson PR&D), A Framework for Research Informatics
Jonathan Sheldon (InforSense), Building an Informatics Infrastructure for Translational Research
Duane Shugars (Concentia Digital), Why the “Top-Down Approach” to Knowledge and Content Management has failed the United Sates Intelligence Community – Implications for Healthcare Research
Jian Wang (Biofortis), Knowledge Management for Translational Research
Jeff Spitzner (Rescentris), Applying Knowledge Assessment Techniques to improving Productivity in Life Science Research

eCheminfo InterAction Meeting Session, 08.30 – 13.00
Structure-based Drug Design
Chair: Frank Hollinger (Locus Pharmaceuticals)

Erin Duffy (Rib-X), Structure-Based Drug Design Targeting Infectious Disease
Mike Malamas (Wyeth), Structure-Based Design of Estrogen Receptor-beta Selective Compounds
Frank Hollinger (Locus Pharmaceuticals), Harnessing the power of Structure Based Drug Design using a Fragment Based Approach
Debananda Das (National Cancer Institute), Structural Interactions of CCR5 with HIV-1 entry inhibitors
Max Cummings (Johnson & Johnson PR&D), Small Molecule Inhibitors of Protein-Protein Interactions
Jose Duca (Schering-Plough), Using ab initio calculations as routine tools to help design CDK2 inhibitors
Paul Labute (Chemical Computing Group), High Strain Energies of Bound Ligands

13.00 Lunch

InnovationWell Workshop Activity, 14.00-17.30
14.00-15.30
Carrying out an Onsite Audit and Self-assessment in Clinical Trial Management
Delia Y. Wolf (Harvard Medical School)

16.00-17.30
Knowledge Assessment in R&D – Impact on Project Management & Research Productivity
Barry Hardy (Douglas Connect) & Jeff Spitzner (Rescentris)

eCheminfo Workshop Activity, 14.00 – 18.00
14.00-15.30
Quantum Biochemistry Workflows, Lance Westerhoff (QuantumBio)

Fragment- and Structure-Based Drug Design, Zenon Konteatis and Jennifer L. Ludington (Locus Pharmaceuticals)

16.00-18.00
Advanced Techniques in Pharmacophore Perception and Successful Applications in Drug Design, Osman F. Güner (Turquoise Consulting)

Advances in Virtual Screening and Structure-based Drug Design
Hege Beard and Shashi Rao (Schrodinger)

Hypothesis generation from docking results using activity measurements, interaction fingerprints, clustering and 2D visualization methods
Alex Clark (Chemical Computing Group)

18.00 Drinks & BBQ

Tuesday 17 October

InnovationWell InterAction Meeting Session, 09.00 – 13.00
Decision Support for Research & Development
Peter Henstock (Pfizer), The Role of Systems Biology and Knowledge Management in Advancing Toxicology Knowledge in Big Pharma
Craig Liddell (Realtime Science), Advanced Technology in Support of Analytics in the Life Sciences
David Mosenkis (Spotfire), Case Studies in Using Interactive Visual Analytics to Accelerate Drug Development
Joel Hoffman (Insightful), Management Reporting of Clinical Trial Programs, Portfolios, and Studies: Managing Risks / Managing Projects
Dennis Underwood (Praxeon), Searching for Answers in Drug Development: The Game of Twenty Questions

eCheminfo InterAction Meeting Session, 09.00 – 13.00
Screening
Stan Young (National Institute of Statistical Sciences), Analysis of HTS data using Recursive Partitioning
John Irwin (UCSF), Investigating bias in Docking Screens with Target, Ligand and Decoy Benchmarking Sets
Deepak Bandyopadhyay (Johnson & Johnson PR&D), A new Self-organizing Algorithm for Molecular Alignment and Pharmacophore Development
Daryll Reid (SimBioSys), Virtual Ligand Screening with eHiTS
Neysa Nevins (GlaxoSmithKline Pharmaceuticals), A Critical Assessment of Docking Programs and Scoring Functions
William Douglas Figg (National Cancer Institute), Development of Angiogenesis Inhibitors - from Screening to the Clinic

InnovationWell Workshop Activity, 14.00-17.30
14.00 – 15.30
Electronic Laboratory Notebook Workshops

16.00 – 17.30
Applying Roadmap processes to the Clinical Trials Project Process, Joel Hoffman (Insightful)

Innovation Management in R&D – an Enterprizer Briefing and Case Study, Joseph Bitran (Enterprizer)

Using Interactive Visual Analytics to Accelerate Drug Development, David Mosenkis (Spotfire)

16.00-21.00 Open Event on Knowledge Management in R&D & ELNs

16.00 Electronic Laboratory Notebook Demonstrations

17.30 Open Seminars & Panel Discussion

19.30 Knowledge Café on Knowledge Management in R&D

20.30 Reception

eCheminfo Workshop Activity, 14.00-17.30
14.00 – 15.30
Applications of Filtering and Similarity in Virtual Screening
Paul Hawkins (OpenEye)

Docking and Screening
Darryl Reid (SimBioSys)

16.00 – 17.30
Roundtable Discussion on Virtual Screening & Docking Study
This session will discuss current virtual screening and docking methods and software, results of existing validation and comparison studies, and procedures for community of practice studies to be undertaken.

Wednesday 18 October

InnovationWell InterAction Meeting Session, 08.30 – 16.00
Application of Metabolomics to Drug Discovery & Development
Chair: George G. Harrigan (Monsanto)

George Harrigan (Monsanto), An Overview of Developments in Metabolomics Approaches
Rick Beger (NCTR, FDA), FDA's Critical Path Initiative: Opportunities for Metabolomics
Alvin Berger (Metabolon), Application of Metabolomics to Biomarker and Off-Target Side Effect Identification in Marketed Drugs and New Chemical Entities
Don Robertson (Pfizer), Uses and Abuses of Metabonomics in Pharmaceutical Preclinical Safety Assessment
Gregory Banik (Bio-RAD), Toward Diagnosis of Diabetes by NMR-based Metabolomics
Teresa Garret (Duke University), Identification of novel, minor lipids in total lipid extracts of Eschericia coli using Electrospray ionization mass spectrometry
Nick Haan (BlueGnome), Analysis of Metabolic Profiling Data - Combining the Strengths of NMR and MS
Susan Connor (Glaxo SmithKline), A Pharma Perspective on Metabolomics - the Opportunities and Realities
Laszlo Boros (SIDMAP), Tracer Substrate-based Metabolomics and the 2005 Nobel Prize award in Physiology & Medicine
Bruce Kristal (Cornell University), Serum Markers of Caloric Restriction
Oliver Fiehn (UC Davis Genome Center), Standards in Reporting Initiative
Eric Nemec (Leco Corporation), Studies of Drug-Induced Liver Injury using Comprehensive 2D Gas Chromatography with Time-of-Flight Detection

eCheminfo InterAction Meeting Session, 09.00 – 13.00
Bench Scientists’ & Modellers’ Discussions on Discovery Tools & Modeling
In this session a panel of experimental and computational chemists will discuss their experiences in using computational modeling methods in drug discovery. They will discuss where the methods and software are having success, and where current methods are not yet meeting their needs, are failing or have challenges or complications.  Short presentations on drug discovery experiences will be used to seed discussion of cheminformatics-driven medicinal chemistry and lead optimization and conversations on where new developments could aid improvement in practice and tools.

Panel: Chris Cooper (BMS), James Arnold (AstraZeneca), Phil Edwards (AstraZeneca), Pete Connolly (Johnson & Johnson PRD), Victor Lobanov (Johnson & Johnson PRD), Jim Wikel (Coalesix)

InnovationWell Workshop Activity, 16.30-18.00
NMR-based Positional Isotopomer Analysis in Metabolomics
Andrew N. Lane (JG Brown Cancer Center, U. Louisville)

Linking Metabolic Profiles to Biological Outcome
S. Stanley Young (National Institute of Statistical Sciences)

Understanding Metabolomics  Mixtures with Principal Components Analysis
Gregory Banik (Bio-RAD)

eCheminfo Workshop Activity, 14.00-17.30
14.00 – 15.30
in silico Technology in Drug Discovery and Development
Michael B. Bolger (Simulations Plus and USC School of Pharmacy)

Using Physicochemical Property Predictions to Overcome ADME Concerns at Lead Optimization
Sanji Bhal and Karim Kassam (ACD/Labs)

16.00 – 17.30
Machine Intelligence in the Design of New Biologically Active Chemicals
Gilles Klopman (Multicase)

Challenges of ADME/Tox Prediction
Bob Clark (Tripos)

18.00 Poster Session, Drinks and BBQ


Thursday 19 October

InnovationWell InterAction Meeting Session, 09.00 – 13.00
Biomarker Discovery & Applications in Drug Development

Keith Elliston (Genstruct), Harnessing the Power of Systems Biology – Delivering Mechanism-of-Action and Biomarkers in Drug Development
Zentam Tsuchihashi (Bristol-MyersSquibb), Many Layers of Biomarker Roles in Tumor Immunotherapy
Darius Dziuda (Central Connecticut State University), Multivariate Biomarkers Discovery
Michael Jones (Novartis), Application of Proteomics to Biomarker Discovery
Bernd Bonnekoh, (Otto-von-Guericke-University), Perspectives for Multi Epitope Ligand Kartography (MELK) for Detection of Diagnostic and Therapeutic Biomarkers in Skin Diseases, Allergology and Beyond

eCheminfo InterAction Meeting Session, 09.00 – 16.00
Predictive Toxicology
Chair: Curt Breneman (Rensselaer Polytechnic Institute)

KEYNOTE: Tudor Oprea (Univ. New Mexico), The Physical basis for the Rule of Five
Navita Mallalieu (Roche Pharmaceuticals), A Roadmap for Integrating Modelling & Simulation in Pre-Clinical DMPK Research
Alex Tropsha (UNC), The Statistical Significance vs. Mechanistic Interpretation of ADME/tox models
Curt Breneman (Rensselaer Polytechnic Institute), Predictive ADME : How Do I Know if my Predictions will be Useful?
Sanji Bhal & Karim Kassam (ACD/Labs), An in silico Approach to Reduce the Burdens of Lead Discovery and Optimization
Michael B. Bolger (Simulations Plus and USC School of Pharmacy), Integration of Early ADME using Property Estimation and PBPK Simulation
Bob Clark (Tripos), The "Structures" in Structure-Activity Relationships
Gilles Klopman (Multicase), Machine Intelligence in the Design of New Biologically Active Chemicals

InnovationWell Workshop Activity, 14.00-16.00
Ansgar J. Pommer (SkinSysTec), Analyzing in-situ Proteomics by Multi Epitope Ligand Kartography (MELK) for Detection of Diagnostic and Therapeutic Biomarkers

eCheminfo cheminformatics meeting workshop conference management science Bryn Mawr Philadelphia Critical Pathbiomarkers metabolomics toxicology virtual screening KM Life Sciences Pharma Drug DesignDrug DiscoveryResearch and Development Drug Development Healthcare Innovation Molecular ModelingComputational ChemistryMedicinal Chemistry events

Press Release:  http://www.prweb.com/releases/2006/9/prweb443727.htm

eCheminfo Drug Discovery Community of Practice InterAction Meeting, 16-19 October 2006, Bryn Mawr, Philadelphia

The eCheminfo Community of Practice InterAction Meeting "Latest Advances in Drug Discovery Design & Planning Methods" will take place 16-19 October 2006, Bryn Mawr, Philadelphia, USA

Program themes include Structure-based Drug Design (SBDD), Screening & Docking, Cheminformatics & Modeling supporting Medicinal Chemistry, Pharmacophores, Metabolomics, Quantum Biochemistry, Knowledge Management, Electronic Lab Notebooks, Critical Path Innovation in Drug Development, Biomarkers, Predictive Toxicology & ADME. In addition to morning presentations and panel discussions, workshops will run each afternoon expanding on the discussion of topics and methods and working through the application of new methods and software to drug discovery & development problems, with bbq, social activity and poster sessions running on campus during the evenings.

The SBDD session will be chaired by Frank Hollinger (Locus Pharmaceuticals) and includes presentations from himself and Erin Duffy (Rib-X), Mike Malams (Wyeth), Debananda Das (NCI), and Max Cummings (J&J PR&D)

The screening session will include Stan Young (NISS), John Irwin (UCSF), Deepak Bandyopadhyay (J&J PR&D), Daryll Reid (Simbiosys), Gregory Warren (GSK), and William Douglas Figg (NCI). We will also host a screening forum to discuss current virtual screening and docking methods and software, results of existing validation and comparison studies, and procedures for community of practice studies to be undertaken.

Bench Scientists & Modellers will discuss their experiences in using Discovery Tools & Modeling in experimental drug discovery and will include Chris Cooper (BMS), James Arnold (Astra-Zeneca), Phil Edwards (Astra-Zeneca), Pete Connolly (J&J PRD), Dimitris Agrafiotis (J&J PRD), and Jim Wikel (Coalesix).

The Pedictive Tox day brings together leading ADME & Tox experts and includes a Keynote from Tudor Oprea and seminars from Navita Mallalieu (Roche), Alex Tropsha (UNC), Curt Breneman (RPI), Karim Kassam (ACD/Labs), Michael Bolger (USC School of Pharmacy), Bob Clark (Tripos), and Gilles Klopman (Multicase).

The program also includes InnovationWell sessions on Drug Development, Metabolomics, Biomarkers, Knowledge Management, and Decision Support which are also available to all registrants to attend.

The preliminary program and schedule can be viewed at http://www.echeminfo.com/COMTY_conferences/

Reduced rates apply for early registration through 30 June. Academic discounts apply.  All registrants are eligible to submit an abstract (ca. 300 words) for the poster sessions.

Please address any questions related to the conference, exhibition or workshop program to Dr. Barry Hardy, eCheminfo Community of Practice Manager, +41 61 851 0170, barry.hardy [at] douglasconnect.com.  Registration enquiries should be directed to eCheminfo [at] douglasconnect.com

Barry Hardy

eCheminfo meeting workshop conference management executive Bryn Mawr Philadelphia SBDD ADME Virtual ScreeningScreening Docking Chemistry Biochemistry Medicinal Chemistry Computational Chemistry Drug Design Molecular Modeling Molecular Modelling biotechnology Critical Path biomarkers pharmaceutical drug metabolomics toxicology personalised medicine KM Life Sciences Pharma Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management events

Oxford Drug Discovery Workshop

We are holding a 5 day Hands-on eCheminfo Drug Discovery Workshop in Oxford at the Chemistry Research Laboratory at Oxford University the week of 3-7 July 2006. We will study pragmatic problems and current issues in discovery using leading edge software led by experts and practitioners. Participants have a unique opportunity to input their suggestions on problems and issues prior to the workshop.

We will work through and discuss case-studies, strategies and emerging best practices in the following set of workshops:
* In silico Library Enumeration of Synthetically Feasible Libraries
* Reaction Modelling and Prediction of Reaction Thermodynamics & Kinetics
* Applications of Filtering and Similarity in Virtual Screening
* Compound Database Registration
* Scoring Functions for Virtual Screening
* Advances in Structure-based Drug Design
* Data Analysis & Visualisation in Discovery Chemistry & Biology
* Predictive Toxicology
* Discovery Data Mining using Data Pipelining

You can download a copy of the program brochure here:

Download eChemProgramOxford06-v7web.PDF

Barry Hardy
eCheminfo Community of Practice

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Training eCheminfo meeting workshop conference management chemistry Life Sciences Pharma Drug Discovery Drug Design Toxicity Innovation Informatics cheminformatics chemoinformatics IT Molecular Modeling Molecular Modelling events

Training Week - Latest Advances in Drug Discovery Design & Planning Methods

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 led 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 activities.

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 http://echeminfo.colayer.net/COMTY_training

Details on Accomodation and Registration follow here...

New Release of Materials on eCheminfo on Drug Discovery Innovation, Proteins, Screening, Web Services, Quantum Biochemistry, Graph Mining and the current Poster Session

We have now opened up the new release of seminar and discussion materials in the Program area of the eCheminfo web site at http://echeminfo.colayer.net/ including new materials from the Autumn InterAction meetings.

Please note that further release of materials from 2005 will be forthcoming in subsequent releases and that all 2003 and 2004 seminars are in the process of being moved to the Program areas, so watch out for further news releases here.

List of eCheminfo Seminars currently available in Program areas for Drug Discovery Innovation, Proteins, Screening, Web Services, Quantum Biochemistry, Graph Mining and the current Poster Session:

Drug Discovery Innovation
Structure-Based Design of Allosteric Protein Kinase Inhibitors, Jeff Wiseman (Locus Pharmaceuticals)
An Interactive Environment for Multiparameter Optimization, James H Wikel (Coalesix)
Computational Models are Needed to Make Drugs Safer and More Effective, G. Scott Lett (Bioanalytics Group)
Metabolomics for White Biotechnology, Lars M. Blank (University of Dortmund and the Institute for Analytical Sciences (ISAS), Dortmund )
Analysis Based on Molecular Diversity, Steve Boyer (IBM)
Is there any Sense in the Semantic Web?, Jim Cook (Volutio)

Proteins
Amyloid beta-protein oligomerization and Alzheimer’s disease, David Teplow (David Geffen School of Medicine at UCLA)
Direct observation of protein folding, misfolding and prion-like conformational infectivity, Feng Ding (University of North Carolina)
Detection of Intermediate States of Cell Adhesion Proteins Using Discrete Molecular Dynamics (DMD) Simulations Constrained By Nuclear Magnetic Resonance (NMR) Hydrogen Exchange (HX) Data, Richard Dixon (University of North Carolina)
All-atom protein folding with stochastic optimization methods, Wolfgang Wenzel (University of Karslruhe)
Folding@Home: Using worldwide desktop grid computing to break fundamental
barriers in molecular simulation, Vijay Pande (Stanford University)
Design of a folding inhibitor of the HIV-1 Protease, Guido Tiana (University of Milano)
Simulations of peptide inhibitors of Amyloid-beta fibrillogenesis, Joan-Emma Shea (University of California, Santa Barbara)
Folding and aggregation: A physics-based all-atom modeling, Yong Duan (University of California Davis)
Application of discrete molecular dynamics to protein folding and aggregation, Sergey Buldyrev (Yeshiva University)
Dewetting in nanoscale hydrophobic plates collapse and multi-domain protein folding, Ruhong Zhou (IBM)
Automated Methods for identifying Structural Motifs: Helix Couples in the Globins, Marc Fasnacht (Columbia University)
Reconstructing evasive protein states using NMR and molecular modeling: the Focal Adhesion Kinase story, Nikolay V. Dokholyan (University of North Carolina)
Protein modelling: simulating the thermodynamics and kinetics of protein folding, Jed Pitera (IBM)
Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family, Peter Winn (EMBL, Heidelberg)

Screening   
Molecular Docking as a Virtual Screening Tool, Renee DesJarlais (Johnson & Johnson Pharmaceutical Research & Development, LLC)
Exploiting protein-specific information in docking, Willem Nissink (Cambridge Crystallographic Data Centre)
You can't find what's not there: the importance and the pitfalls of multiple representations of molecules in dockable databases, John Irwin (UCSF)
Pattern Recognition and Grid Computing in Drug Discovery, Graham Richards (University of Oxford)
The Issue of Protein Flexibility in Docking-Based Virtual Screening, Xavier Barril (Vernalis)
Beyond ligand flexibility: improvement and validation of rDock for Structure-Based Drug Design, David Morley (Enspiral Discovery Ltd)
Structure-based identification of GPCR ligands by high-throughput docking, Didier Rognan (University of Strasbourg)

Web Services
A Web-based Chemoinformatics System for Drug Discovery, Brett Tounge (Johnson & Johnson Pharmaceutical Research & Development, LLC)
Web enabling technology for the design, enumeration, optimization and tracking of compound libraries, Brad Feuston (Merck)
ZINC web services - providing 3D structures of purchasable compounds for virtual screening to humans and machines, John Irwin (UCSF)
Investigating chemical trends in the context of ligand-protein complexes by using on-line data analysis directly on the web, Dimitris Dimitropoulos (European Bioinformatics Institute)
The Representation of Chemical Structures and its Application to Property Prediction, Johann Gasteiger (Universitaet Erlangen-Nuernberg)
Open Archives as a Route for the Capture, Dissemination and Access to Chemical Information, Simon Coles (University of Southampton)
Identification of biological units in protein crystals, Eugene Krissinel (European Bioinformatics Institute)
Upstream analysis of gene expression data: Reasoning microarray experiments, Alexander Kel (BIOBASE GmbH)
A Web Interface to Neural Network Prediction of 1H NMR Chemical Shifts, Joao Aires de Sousa (Universidade Nova de Lisboa)
Molecular similarity searching via a freely accessible web interface using the MOLPRINT 2D approach, Andreas Bender (Cambridge University)
Computer-aided prediction of biological activity spectra as a way to creating new effective and safe medicines, Vladimir Poroikov (Institute of Biomedical Chemistry of Rus. Acad. Med. Sci.)
MSDmotif: A Database Search and Retrieval System for the Analysis and Viewing of Protein Structure Motifs, Adel Golovin (EBI)

Quantum Biochemistry
Use of Quantum Mechanics in the Process of Drug Discovery, Ramkumar Rajamani (Bristol-Myers Squibb)
Semiempirical Comparative Binding Energy Analysis (SE- COMBINE) of a series of Trypsin Inhibitors, Martin Peters (Penn State)
On the art of computing of the Infra Red Spectra of molecules in the condensed phase, Paul Tavan (University of Munich)
Applications in Computational Quantum Biochemistry, Alessandro Curioni (IBM Zurich)
Kinetic isotope effects for enzyme-catalysed methyl transfer, Ian Williams (University of Bath)
Determination of the protonation states of the key aspartates in β-Secretase through QM/MM X-ray structure refinement, Ning Yu (Pennsylvania State University)
Computational Studies of Protein-Ligand and Protein-Solvent Interactions, Kaushik Raha (UCSF)
Quantum Mechanics for Drug Discovery, Lance Westerhoff & Ken Merz (QuantumBio)
Analysing enzyme activity and specificity by QM/MM modelling, Adrian Mulholland (University of Bristol)
Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods, Darrin York (University of Minnesota)
Towards quantum mechanical force fields for biomolecules, Richard Bryce (University of Manchester)
The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions, Harald Lanig (Erlangen University)

Graph Mining
Lazy-Structure-Activity-Relationships (lazar) for the in-silico Prediction of Chemical Carcinogenicity, Christoph Helma (University of Freiburg)
Graph-Theoretic Procedures for Searching Databases of Molecular Structures, Peter Willett (University of Sheffield)
Finding Discriminative Substructures Using Elaborate Chemical Representation, Joost N. Kok (Leiden University)
Alignment-free Potential Pharmacophore-Point Descriptors for "Informed" Similarity Searching, Gisbert Schneider (Johann Wolfgang Goethe-University)
Comparing Molecule Similarity Codings - Vectorial versus Structural Coding for ADME/Tox Prediction, Joerg Kurt Wegner (Tibotec BVBA)

Posters:
FlexScreen: Docking with Receptor Flexibility
B. Fischer, H. Merlitz, W. Wenzel, Forschungszentrum Karlsruhe, Germany
Investigating chemical trends in the context of ligand-protein complexes by using on-line data analysis directly on the web
Dimitris Dimitropoulos, European Bioinformatics Institute, UK
The e-Malaria Project: Tools for Schools - An interactive computer aided drug discovery
Robert Gledhill, Sarah Kent, Jonathon Essex and Jeremy G. Frey*, School of Chemistry, University of Southampton, UK
Studying the long-range structure of flexible peptides by small-angle X-ray scattering and molecular dynamics
Bojan Zagrovic (1)*, Jan Lipfert (2), Guha Jayachandran (3), Eric J. Sorin (3), Ian S. Millett (3), Wilfred F. van Gunsteren (1), Sebastian Donaich (2) & Vijay S. Pande (3)
(1) Physical Chemistry Institute, ETH, Zurich, Switzerland
(2) Department of Physics, Stanford University, USA
(3) Department of Chemistry, Stanford University, USA
In silico Characterization of Stickler Syndrome Causing Human Collagen Proteins
K. Sivakumar (1), S. Balaji (1) and G. Radhakrishnan (2);
(1) Department of Chemistry, Sri Chandrasekharendra Saraswathi Viswa MahaVidyalaya (Deemed University), Enathur, Kanchipuram  631 561, Tamilnadu, India
(2) EXCEL and Polymer Science Labs, Central Leather Research Institute, Adyar, Chennai  600 020, Tamilnadu, India
Reducing the Synthetic Burdens of Lead Structure Optimization: A Novel Software-Aided Approach
Karim Kassam, Ryan Sasaki, and Michel Hachey, Advanced Chemistry Development, Inc., 110 Yonge Street, 14th Floor, Toronto, Ontario, M5C1T4 Canada
Improving Enrichment with eHiT’s Scoring Function Training Utility
Darryl Reid, Zsolt Zsoldos, Aniko Simon, and Peter Johnson, SimBioSys Inc. Canada
Open Babel and the Blue Obelisk, Open Standards and Open Software in Chemistry
Geoffrey Hutchison, Cornell University, Ithaca, NY, USA

Barry Hardy
eCheminfo Community of Practice Manager

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management Molecular Modelling events

Program/Schedule for European eCheminfo InterAction meeting (9,10 November 2005)

The European eCheminfo InterAction meeting "Applications of Cheminformatics and Chemical Modelling to Drug Discovery" takes place in Basel, Switzerland next week (November 9-10).  The schedule with list of presentations and discussion sessions is available at:
http://echeminfo.colayer.net/files/SpeakerTopcSchedule-IA05-Basel-v5.pdf

The eCheminfo meeting runs concurrently with our InnovationWell Community meeting; registrants are welcome to attend sessions from either program.  Further details, such as abstracts and speaker bios, can be viewed in the Program areas of either the http://innovationwell.net/ or the echeminfo.com websites.

We will be closing registrations shortly, so please let us know quickly if you'd like to come.  Register through the websites or contact Nicki Douglas (nicki.douglas at douglasconnect.com, +41 61 851 04 61)

And if you can't make the meeting, you can access the recordings and presentation materials if you become a member of one of these communities. You will also have access to all previous sessions (including those from last month's US InterAction meetings in Philadelphia being released this month).

Best regards,
Barry Hardy
Community of Practice Manager
Douglas Connect, Switzerland
tel: +41 61 851 0170

InnovationWell eCheminfo meeting workshop conference management executive drug safety KM Life Sciences Pharma Drug Discovery Drug Development Healthcare Innovation Informatics cheminformatics Knowledge Management Molecular Modelling events