Cheminfostream

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

Program & Schedule for eCheminfo 08 Oxford Workshop Week

The program, abstracts and schedule for the 5 Day eCheminfo Hands-on Drug Discovery Workshop Week (21-25 July 2008) at the Medical Sciences Teaching Center, Oxford University, Oxford, UK is provided below. (follow continuation)

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

To complete registration arrangements for the workshop, please contact Nicki.Douglas –(at)- douglasconnect.com, +41 61 851 0461

Bursary Award for Drug Discovery Training Week in Oxford

The 5 Day eCheminfo Hands-on Drug Discovery Workshop Week will take place this year 21-25 July 2008 at the Medical Sciences Teaching Center, Oxford University, Oxford, UK. Topics to be covered include Virtual Screening & Docking; Structure-based Drug Design; Ligand Optimisation & Library Design; Structure Search, Similarity and Property Estimation; Data Mining, Analysis & Visualisation; Pharmacophore Modelling for Lead Identification; Fragment-based Drug Design; QSAR-based Predictive Toxicology; and Quantitative Spectrometric Data-Activity Relationship Modelling.

A Bursary Award sponsored by Tripos will be used to support the attendance of one academic participant, who may be working in any area of research related to drug discovery. To apply for the bursary please send an email with a) description of your research (ca. 500 words); b) your training needs (ca. 500 words), c) your CV to echeminfo -[at]- douglasconnect.com by 15 April 2008. 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 30 April. We gratefully acknowledge the sponsorship support of Tripos.

More information on the workshop program 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

Drug Discovery Workshop Week in Oxford

The 5 Day eCheminfo Hands-on Drug Discovery Workshop Week will take place this year 21-25 July 2008 at the Medical Sciences Teaching Center, Oxford University, Oxford, UK.

Topics to be covered include Virtual Screening & Docking; Structure-based Drug Design; Ligand Optimisation & Library Design; Structure Search, Similarity and Property Estimation; Data Mining, Analysis & Visualisation; Pharmacophore Modelling for Lead Identification; Fragment-based Drug Design; QSAR-based Predictive Toxicology; and Quantitative Spectrometric Data-Activity Relationship Modelling.

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 drug discovery software packages and an IT classroom are used by instructors and participants to work through problems.

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

Download Program as a pdf:

Download eChemProgramOxford08-v1.2.PDF

To register for the workshop, please contact Nicki.Douglas –(at)- douglasconnect.com, +41 61 851 0461

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 Autumn Community of Practice meeting 2007

The eCheminfo Autumn Community of Practice meeting will take place the week of October 15 at Bryn Mawr College, Philadelphia to discuss latest research applications, methods and best practices in drug discovery informatics, design and modelling.

The following conference sessions will be held:
16 October: Virtual Screening, chaired by Christopher Austin (NIH) and Ajay Jain (UCSF)
16 October: Structural Biology, chaired by Max Cummings (Tibotec Pharmaceuticals)
17 October: Structure-based Drug Design, chaired by Jose Duca (Schering-Plough)
17 October: Fragment-based Drug Discovery, chaired by Maria Kontoyianni (Crystax Pharmaceuticals)
18-19 October: Predictive ADME/Toxicology, chaired by Tony Hopfinger (University of New Mexico College of Pharmacy)

Additional workshop activity on virtual screening best practices, knowledge management in R&D and advances in predictive ADME and toxicology will also be held.

Conference speakers include:
Stephen Burley (SGX Pharmaceuticals), Georgia McGaughey (Merck), Charles Lesburg (Schering-Plough), Rick Beger (FDA), Marc Nicklaus (NIH), Woody Sherman (Schrodinger), Daniel Cheney (Bristol Myers Squibb), Paul Labute (Chemical Computing Group), Ajay Jain (UCSF), Alan Cheng (Amgen), Tony Hopfinger (University of New Mexico), Anthony Klon (Pharmacopeia Drug Discovery), Artem Cherkasov (University of British Columbia), Dennis Pelletier (Pfizer), Chaohong Sun (Abbott), Xavier Barril (University of Barcelona), Jose Duca (Schering-Plough), Terry Stouch (JCAMD), Natasja Brooijmans (Wyeth), Gerard Kleywegt (University of Uppsala), Vladimir Poroikov (Russian Academy of Sciences), Christoph Helma (in silico toxicology), Ann Richard (EPA), Judy Madden (Liverpool John Moores University), Julian Tirado-Rives (Yale), Heather Carlson (University of Michigan), Joseph Tomaszewski (NCI), Joseph Contrera (FDA), Christopher Austin (NIH), Jerome Hert (UCSF), Renate Sekul (Graffinity), Gunther Stahl (Tripos), John W Liebeschuetz (CCDC), Wilfried Langenaeker (Silicos), Zsolt Zsoldos (SimBioSys), Paul Hawkins (OpenEye Scientific Software), François Delfaud (MEDIT), Anatoly Ruvinsky (University of Kansas), Robin Taylor (CCDC), Eric Jamois (Strand Life Sciences), David Gilmour (Tacit), Alex Heiphetz (Delta L Training), Frank Guerino (TraverseIT), Salvatore Alesci (Wyeth), Darius Dziuda (CCSU), Laszlo Boros (Sidmap) Fred Cohen (Fast Track Systems), Alex Tropsha (UNC), Dimitris Agrafiotis, (Johnson & Johnson), Carl Elkin (Schering-Plough)

Poster Session
We will be running poster sessions in the evenings at the meeting with themes: knowledge management (Tuesday), drug design (Wednesday) and drug development and ADMET (Thursday). This option is available to all meeting attendees. Please send your abstract and biography of ca. 300-500 words each to eCheminfo -(at)- douglasconnect.com for approval.

Program Brochure:

Download eChemProgramBrynMawr07-web2.PDF

More information at http://echeminfo.com/COMTY_conferences

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

International Cooperation in Predictive Toxicology

A variety of initiatives of relevance to the development of ADME/Toxicology resources of value to supporting improved productivity in drug discovery and development are in progress in different organisations and countries.  There is potential for great benefits for collaboration and alignment between such initiatives so as to support the robust development of the emerging field of predictive toxicology and to advance goals related to heathcare safety and development as expressed in the FDA's Critical Path Initiative in the USA and the EU's Innovative Medicines Initiative in Europe.

To further development and progress in this area we are scheduling the following activity:

International Forum & Workshop on Cooperation on ADME/Tox
18-19 October 2007
to take place at the Community of Practice Meeting, Autumn 2007
a joint InnovationWell and eCheminfo InterAction Meeting
Bryn Mawr College, Philadelphia
http://www.echeminfo.com/COMTY_conferences

This forum and workshop will have an agenda developed by workshop leaders to address ways forward for international cooperation and including discussion of the following topics:

• latest advances in QSAR and ADME/Tox methodologies and resources
• impact of government and regulatory policy and legislation in the US and Europe
• potential and barriers for replacing animal testing by alternative approaches
• actions for data integration and knowledge sharing between initiatives
• the role of semantic web approaches in uniting structured data from multiple resources
• the role of natural language processing for processing unstructured information
• extraction of data from the scientific literature
• methods and procedures for secure testing of commercial data that could be acceptable to industry
• application of advanced search and agent technologies
• frameworks for computational model testing and validation
• impact of knowledge management approaches
• collaboration and community support structures and environments

The agenda of the forum and workshop will be designed by a set of workshop leaders so as to maximise interaction, discussion, issue resolution, and action plans for cooperation.  In addition to presentations on latest developments, workshop activities will address specific challenges to progress in the field and areas where collaboration can support integration and alignment of programs and resources and reduction of duplication.  An Innovation Cafe format will be used in which the group will define a scenario in which optimum confidence in predictive toxicology methods has been reached and will then prioritize steps for achieving that goal.  The resulting roadmap should provide action plans where cooperation between initiatives can accelerate the contribution of predictive toxicology methods to enhanced confidence in safety of new healthcare products and progressing the goal of reduction and replacement of animal testing by computational methods.  Virtual communication and collaboration approaches will be used pre- and post-event to maximise the benefit of the workshop.

Workshop leaders are being invited from the US and Europe and will include representatives from industry, government and academia.

Barry Hardy

Community of Practice Manager

eCheminfo InnovationWellcheminformatics 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

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

Where do we currently stand with cheminformatics-driven medicinal chemistry?

On Wednesday 18 October 2006 at the eCheminfo Autumn InterAction Meeting we are convening a forum on 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.

The Panel consists of a group of experienced practitioners in both medicinal and computational chemistry: Osman F. Güner (Turquoise Consulting), James Arnold (AstraZeneca), Phil Edwards (AstraZeneca), Pete Connolly (Johnson & Johnson PRD), Michael Farnum (Johnson & Johnson PRD), and panel chair Jim Wikel (Coalesix).  This panel will seed discussions with presentations of the following experiences in drug discovery:

James Arnold (AstraZeneca), Use of computational techniques in the discovery of low molecular weight non-peptidic beta-secretase inhibitors: Application of fragment screening and structure-based design to identify and progress millimolar affinity hits to sub-micromolar leads

Phil Edwards (AstraZeneca), The Discovery of low molecular weight non-peptidic beta-secretase inhibitors: Application of fragment screening and structure-based design to identify and progress millimolar affinity hits to nanomolar leads

Pete Connolly (Johnson & Johnson PRD), New Tools for Structure-Activity Relationship Visualization: Applications to Drug Discovery

Michael Farnum (Johnson & Johnson PRD), Applying Chemical Intelligence to support Drug Discovery Researchers

Jim Wikel (Coalesix), Man, Machine & Drug Design

For abstracts of these presentations, please follow the continuation below.

Barry Hardy

(Continued….)

Could we take a Community Approach to Comparing Virtual Screening Methods?

John Irwin at UCSF, I and others working in the area of drug discovery have had several discussions and email exchanges on the topic of the performance and comparison of different virtual screening and docking methods on different targets and problems. 

The eCheminfo network supports community of practice activities, i.e., it is intended to support the activities of a group of people who bond together to share knowledge on good, better, and best practices, to learn skills from each other, share experiences, and engage in a process of collective learning.  It potentially then could be a neutral environment for supporting coordination on practice activities, such as the difficult area of comparative study in screening and docking.

We thought it would be useful to summarise some ideas on supporting greater collaboration on such work and to invite comments and discussion which we have done below.

Please contribute to the discussion and add your comments on the Cheminfostream Blog or John’s Docking.org blog.  (We can also be reached via email at barry.hardy [at] douglasconnect.com and jji [at] cgl.ucsf.edu.)  We look forward to your input.

Barry Hardy

Could we take a Community Approach to Comparing Virtual Screening Methods?

After twenty years of undeniable progress, molecular docking seems to have plateaued. A recent paper by Tirado-Rives and Jorgensen [1] dashes some of the few hopes we had left by showing that conformational energetics alone make it impossible to rank order diverse compounds in high throughput virtual screening. In a Perspective in the same issue [2], Leach, Shoichet and Pieshoff summarize the stagnating state of the art that is docking, and suggest a pragmatic way forward, through measurement and benchmarking. Again in the same issue, a laborious evaluation of 10 docking programs, using 37 scoring functions was applied to seven protein types for three tasks: binding mode prediction, virtual screening for lead identification, and rank-ordering by affinity for lead optimization [3]. Among some encouraging results and upbeat analysis, the paper makes a number of worrying observations, including that "high fidelity in the reproduction of observed binding poses did not automatically impart success in virtual screening". Moreover, for eight diverse systems, "no statistically significant relationship existed between docking scores and ligand affinity."

The physics of protein-ligand binding is clearly both important, and challenging. The NIH sponsored workshop described by Leach, Shoichet and Pieshoff [4] called for more high quality data to be made available for benchmarking, and, "well developed testing sets to be evaluated with all available technology, without barriers, if we are to see forward rather than lateral growth in the field."

Most efforts to compare docking methods in "apples-to-apples" comparisons have been plagued by one methodological weakness or another. For example, a common criticism is that the "experts" running the program are more familiar with one program than another. Criticisms of unfair bias due to past or ongoing association with a particular software group are frequent, particularly from the developers whose software performed worst. Numerous criticisms are also levelled at how success is judged, how the test sets are compiled, in fact, nearly everything about docking comparison studies can be criticised.

In the spirit of collaboration, and in an effort to move the field forward as advocated by NIGMS, we are suggesting here an "open source" initiative to compare docking methodologies (Our use of “open source” here is to the methods used to carry out comparisions of methods, not whether the source code used is “open source”). We propose that a form of peer review, as hosted on a wiki and supplemented by workshop activity or virtual conference-based discussion, be applied at all stages of a fair "competition", including the design of the experiment, collection of the data, running of programs, and the analysis of the results. The goal is not to show up one program or another as a winner or loser, but to honestly and fairly compare methods, allowing all reasonable criticisms to be raised during the process, so that the entire field can move forward.

The UCSF group are now offering a dataset which they recently compiled from the literature, in which they have attempted to design a database of actives and challenging decoys for 40 diverse targets [5]. They are also actively soliciting experimental test data from pharma. They know it is a challenge to get this data released, even for projects that are no longer active, but they are asking for it nonetheless, for the benefit of the field.

In the upcoming eCheminfo Community of Practice meeting in Bryn Mawr we have scheduled a forum (16.00 Tuesday 17th October) to discuss whether such an "open source" project to benchmark docking programs is of interest, and if so, how to best move forward. We think this is an auspicious time for such a project, and we hope you (and your company or organization) do too. The world has benefited enormously from other "open source" projects, such as Linux, MySQL, wikipedia, and so on. We think this is docking's time. What do you think?

As certainly not everyone interested in this topic can be present at the meeting in Bryn Mawr, and time there is limited, it would be good to have some exchange of ideas virtually in our run up to the meeting and beyond.

Barry Hardy (eCheminfo Community of Practice) and John Irwin (UCSF, Docking.org)

References
[1] Tirado-Rives & Jorgensen, Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein-Ligand Binding, J. Med. Chem, 2006, 59,5880-5884.
[2] Leach, Shoichet, Pieshoff, Prediction of Protein-Ligand Interactions. Docking and Scoring: Successes and Gaps., J Med Chem, 2006, 49, 5851-5855.
[3] Warren et al, A Critical Assessment of Docking Programs and Scoring Functions, J Med Chem, 2006, 49, 5912-5931.
[4] http://www.nigms.nih.gov/News/Reports/DockingMeeting022406.htm
[5] Huang, Shoichet, Irwin, Benchmarking Sets for Molecular Docking, J. Med. Chem, 2006, in press.

InnovationWell eCheminfo cheminformatics chemoinformatics bioinformatics 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

Virtual Screening Methods

Specific binding interactions are central to many biological processes and pathways. Similarly, most drugs act by binding specifically to a site on a target protein, thereby modulating protein activity. The quest for new drugs relies on many approaches, including computer-based virtual screening and docking. Over the past fifteen years, and in parallel with the exponential increase in the number of available high-resolution protein structures, many screening and docking methods and programs of use in the drug discovery process have emerged. Understanding the similarities and differences of different methods as well as their capabilities and limitations is both important and increasingly challenging.

The main objective of our Virtual Screening eCheminfo Community of Practice activity is to foster discussion amongst researchers working on both development of screening and docking methods and the application of such methods to drug discovery. This interaction is intended to lead to a better understanding of the current state-of-the-art, improved screening and docking tools in the future, and enhanced awareness of how to apply the current set of tools.

On Tuesday 17th October 2006 a number of leading screening experts and practitioners will meet at the joint eCheminfo and InnovationWell Community of Practice meeting at Bryn Mawr College, Philadelphia to discuss virtual screening and docking methods. 

On the afternoons of both Monday 16th and Tuesday 17th October we will also hold a number of workshops on latest virtual screening and docking methods and software.

On the afternoon of Tuesday 17th a forum will discuss current virtual screening and docking methods and software, results of existing validation and comparison studies, and procedures for useful independent comparative studies that could be undertaken by the community of practice.

The group of presenters and workshop leaders includes Stan Young (National Institute of Statistical Sciences), John Irwin (UCSF), William Douglas Figg (Nantional Cancer Institute), Daryll Reid (SimBioSys), Neysa Nevins (GlaxoSmithKline), Deepak Bandyopadhyay (Johnson & Johnson PRD), Paul Hawkins (OpenEye), Shashi Rao (Schrodinger) and Alex Clark (Chemical Computing Group).

I provide below a summary of the presentations and workshops. (Follow the continuation…)

Barry Hardy

(Follow the continuation…)