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

Structure-based Drug Design

Structurally-informed approaches have increasingly demonstrated their value in drug design since the first biologically-relevant X-ray structures became available 30 years ago. The impact of these methods and technologies on early lead discovery and lead optimization is significant. Issues that are of current relevance include:

- Are we maximizing the use of (the never-ending, increasing) current computer power in Structure-based Drug Design (SBDD)?
- Virtual Screening (VS) is usually applied to enrich datasets with high-activity compounds. The "unusual" application of VS to weaker kinase binders is an interesting area of exploration.
- Cross-docking applied to a structurally-rich CDK2 dataset can shed some light on the pros and cons of utilizing docking methods during lead optimization.
- What is the function of modeling water molecules in SBDD? Instead of ignoring (or deleting) them, their influence on binding affinity should be considered.
- What do we know, what do we we think we know or simply don’t know about SBDD?

On 17 October 2007 we will hold an eCheminfo Community of Practice conference session at Bryn Mawr College, Philadelphia to discuss latest advances in SBDD. The session will be chaired by Jose Duca (Schering-Plough) and includes a knowledgeable panel of speakers and discussion leaders: Daniel Cheney (Bristol-Myers Squibb), Natasja Brooijmans (Wyeth), Jose Duca (Schering-Plough), Terry Stouch (JCAMD) and Julian Tirado-Rives (Yale). A description of the session with presentation abstracts follows:

Structure-based Drug Design
http://echeminfo.com/COMTY_conferencesprog07sbdd

(Please follow continuation to read abstracts)

Fragment-based Drug Discovery

Fragment-based drug discovery (FBDD) is a rapidly emerging field to identifying novel, small molecule, preclinical development candidates. Because traditional high-throughput screening has had its challenges, due to the complexity and relatively large size of the compounds routinely being screened, FBDD had been gaining momentum as an alternative approach. It starts with very small, low molecular weight, drug fragments which have the potential to keep the overall complexity and molecular weight of each drug candidate low. Traditional bioassays are not able to detect small drug fragments because of their low potency binding to the protein target. Thus, FBDD integrates biophysical techniques, such as X-ray crystallography, nuclear magnetic resonance spectroscopy, isothermal calorimetry with fragment library design and a range of computational methodologies for an efficient hit-to-lead process. The ultimate success of any drug discovery program is measured by the quality and quantity of the drugs it produces. FBDD has been practical in the past decade only, thus too soon to put its stamp yet on marketed drugs. However, we have faith that it will indeed deliver on its promise.

On 17 October 2007 we will hold an eCheminfo Community of Practice conference session at Bryn Mawr College, Philadelphia to discuss latest advances in fragment-based drug discovery. The session will be chaired by Maria Kontoyianni and includes a knowledgeable panel of speakers and discussion leaders: Chaohong Sun (Abbott), Renate Sekul (Graffinity), Woody Sherman (Schrodinger), Georgia McGaughey (Merck) and Stephen Burley (SGX Pharmaceuticals). A description of the session with presentation abstracts follows:

Fragment-based Drug Discovery
http://echeminfo.com/COMTY_conferencesprog07fragment

(Please follow continuation to read abstracts)

Structural Biology and Structure-based Drug Design

On 16 October 2007 we will hold an eCheminfo Community of Practice conference session at Bryn Mawr College, Philadelphia to discuss latest advances in structural biology related to drug discovery. The session will be chaired by Max Cummings (Tibotec Pharmaceuticals) and includes a knowledgeable panel of speakers and discussion leaders: Charles Lesburg (Schering-Plough), Heather Carlson (University of Michigan), Gerard Kleywegt (University of Uppsala), Paul Labute (CCG), Alan Cheng (Amgen), and Ajay Jain (UCSF). A description of the session with presentation abstracts follows:

Structural Biology
http://echeminfo.com/COMTY_conferencesprog07structbio

Structural biology efforts bring the 3D structures of proteins to light, and thereby greatly enable many drug discovery efforts. In the affinity optimization phase of a medicinal chemistry effort the timely determination of the 3D structure of a relevant protein-ligand complex can have a huge positive impact. At the same time it is important to note that a wide range of structural information can be useful in guiding drug design efforts - from a single lowly 2D ligand structure to a set of high resolution 3D structures of protein-ligand complexes.

Talks in this session cover different topics in the areas of structural biology and/or structure-based drug design. Ligand structures and their known activities can help to predict side effects, as well as possible new uses for known drugs. How reliable is a given 3D protein structure, and how can users evaluate this for themselves? Positioning of hydrogen atoms for biomolecular calculations is a longstanding issue, and a new approach to solving this problem is presented. Aspects of the recently popular concept of druggability are explored by two of the speakers. Protein flexibility is discussed in the context of protein-ligand structures related to the regulation of drug metabolism. Attendees will be exposed to various ways in which structural information is used in drug design, and should gain an appreciation for a few currently emerging challenges in the fields of structural biology and structure-based drug design.

(Please follow continuation to read abstracts of sessions talks.)

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

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

Advancing Research and Best Practices in Predictive ADME and Toxicology

On the 17-19 October 2007 we will host a joint eCheminfo and InnovationWell Community of Practice Workshop and Forum at Bryn Mawr College, Philadelphia to discuss and advance best practices in predictive ADME and Toxicology, to develop best practices for comparison studies and validation, to review latest developments in method development and applications related to drug discovery and development, and to discuss the potential for collaborations between initiatives and international cooperation.

This conference, forum and workshop activity will consist of the following parts:

1. Workshops to discuss developments, challenges and  potential for collaborations. (afternoons of October 17-19).

2. Conference sessions on latest ADMET methods and application developments with presentations and panel discussions. (mornings of October 18 and 19)

3. Hands-on Workshop sessions with drug discovery informatics software (running during afternoons throughout week)

4. Evening Poster Sessions on latest modelling developments (evenings of October 17 and 18)

Workshop Facilitators
Joseph Tomaszewski (NCI), Artem Cherkasov (University of British Columbia), Dennis Pelletier (Pfizer), Richard Beger (FDA), Anthony Klon (Pharmacopeia Drug Discovery), Tony Hopfinger (University of New Mexico College of Pharmacy), Joseph Contrera (FDA), Christoph Helma (University of Freiburg and in silico toxicology), Vladimir Poroikov (Russian Academy of Sciences), Judith Madden (Liverpool John Moores University), Ann Richard (EPA)

(continued ...)