eCheminfo Meets to Discuss the Latest Advances in Drug Discovery and Development

eCheminfo, the leading community of practice for cheminformatics and chemical modeling, is holding its third InterAction Meeting at Bryn Mawr College near Philadelphia, PA, from October 16-19, 2006.

Zeiningen, Switzerland (PRWEB) September 29, 2006 -- The eCheminfo Community of Practice InterAction Meeting "Latest Advances in Drug Discovery & Development" will take place 16-19 October 2006, Bryn Mawr, Philadelphia, USA. Program themes include Structure-based Drug Design, Screening & Docking, Cheminformatics & Modeling supporting Medicinal Chemistry, Pharmacophores, Metabolomics, Quantum Biochemistry, Knowledge Management, Electronic Lab Notebooks, Critical Path Innovation in Drug Development, Biomarkers, and 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.

Interaction between experts at the meeting is intended to support a better understanding of the current state-of-the-art drug design approaches and processes and enhanced awareness of how to apply the current set of tools. As Dr. Frank Hollinger, Director of the Computational Chemistry group at Locus Pharmaceuticals and Meeting Session Chair said, “The Structure Based Drug Design program at the eCheminfo meeting should foster discussion among researchers working in early stage drug discovery through the optimization process about the best practices teams should consider using to achieve success in their projects.”

Another related meeting session will discuss current virtual screening and docking methods and software, the results of existing validation and comparison studies, and will host a forum on approaches for community of practice studies to be undertaken to progress understanding of the relative merits and pitfalls involved in different approaches and targets. Presentations from numerous leaders in drug discovery will include Johnson & Johnson PR&D, Wyeth, Schering-Plough, GlaxoSmithKline, UCSF and the National Cancer Institute.

A panel of experimental and computational chemists including industry practitioners from Bristol-MyersSquibb, AstraZeneca, Coalesix and Johnson & Johnson PR&D, 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.

A number of leading experts and practitioners will present and discuss new methods and challenges in predictive toxicology so as to enable the development of safer drugs through early-stage computational predictions of toxic properties of potential lead compounds. Presenters and workshop leaders include Tudor Oprea (Univ. New Mexico), Navita Mallalieu (Roche Pharmaceuticals), Alex Tropsha (UNC), Sanji Bhal (ACD/Labs), Michael Bolger (Simulations Plus), Bob Clark (Tripos), and Gilles Klopman (Multicase). Toxicology program chair Curt Breneman (RPI) commented, ”The state of the art in Cheminformatics virtual screening has evolved to the point where problematic molecules can be identified with some confidence. Predictive modeling methodologies in which toxicology problems are addressed in parallel with potency optimization are on the horizon.”

Douglas Connect (www.douglasconnect.com)
Douglas Connect specializes in solutions of relevance to pharmaceutical and life science research and development, drug discovery, life science product development and healthcare product safety, providing services, consulting and training in knowledge management, collaboration support, informatics and electronic support systems for research and development. Douglas Connect is also runs the eCheminfo network (www.echeminfo.com) dedicated to innovation topics and practices in drug discovery chemistry and informatics, and InnovationWell, a community of practice for innovation and knowledge management in the life science product life cycle. Douglas Connect is based in Zeiningen, Switzerland.

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Blog about Aphrodite » Blog Archive » Hibernating Screening Methods from ixmphyllisaphrodite.stmhost.com on May 6, 2008

Virtual Screening Methods from Cheminfostream on Sep 30, 2006

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. (continued...)

Decision Support for Research & Development from The Ferryman on Sep 29, 2006

The data created during drug discovery and development and from clinical research programs is great in volume and complicated in diversity. Additionally, both biological systems and chemical interventions in them are complex, as are the human, medical, industry and regulatory environments in which programs are created and carried out. Hence gathering together and processing all relevant sources of knowledge at any time in which a decision needs to be made is by its nature very difficult. Selection and visualisation of the most relevant data required for insights and decisions is a challenging area to which increasingly sophisticated analytics tools are being applied. Concept mapping, knowledge maps, natural language processing of unstructured information, semantic classification and ontologies, and sophisticated visualisation tools all offer approaches which can be helpful in this area. Nevertheless, many knowledge management issues remain challenging in both the management and availability of information and in the selection and use of processing tools. (continued...)

Utilising Knowledge Management to increase R&D Productivity along Critical Paths from The Ferryman on Sep 29, 2006

The FDA Critical Path to new Medical Products report (http://www.fda.gov/oc/initiatives/criticalpath/) recognised that improvements in knowledge management and transfer between research and development could provide critical productivity improvements and have significant impact on the successful development of new healthcare treatments. Translational research involving multi-directional knowledge flows between basic science and clinical research are hence a primary area for both future improvement and new approaches. Development and evaluation have not kept pace in recent years with advances in R&D technologies (e.g., genomics, microarrays, in silico) so as to enable better and earlier identification of novel targets, innovative therapies, safety risks, benefits or target sub-populations. It appears that new technology has been put into place in the R&D part of the pipeline without the ability to interpret and understand it in later decision-making. Knowledge management approaches can help support improved performance in Critical Path areas of development and can help unite advances and diverse knowledge flows from genomics, systems biology, biomarkers, computational modelling, toxicology, pharmacology, diagnostics etc. with clinical trial design, operation and decision-making. New approaches to the use of information and communications technology and resources, in addition to increasing adoption of emerging knowledge management practices, both in explicit knowledge transfer and organisational development, could be increasingly applied to aid progress of drug, diagnostic and device development objectives. (continued...)

Electronic Lab Notebooks and Knowledge Management in R&D from The Ferryman on Sep 29, 2006

Please join us in Bryn Mawr on Tuesday 17 October 2006 to discuss the emerging roles of Knowledge Management and Electronic Laboratory Notebook solutions in managing multidisciplinary research activities, innovation and collaboration. The Open Event will take place alongside our InnovationWell and eCheminfo Autumn InterAction Meetings. Attendance at the Open Event & Knowledge Café involves no registration fee. However seated places are limited and will be restricted to a confirmed guest list of 100. Please send an RSVP with your name and organisation via email to innovationwell [at] douglasconnect.com Virtual proceedings from the Open Seminars in Bryn Mawr and the recent Open Event in Oxford, UK will also be made available later this Autumn to network members through the InnovationWell website. (continued...)

Latest Advances in Drug Discovery & Development - Program & Agenda from Cheminfostream on Sep 29, 2006

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: (continued...)

Appyling Predictive Toxicology in Drug Discovery & Development from Cheminfostream on Sep 29, 2006

On Thursday 19th October 2006 a number of leading experts and practitioners will meet at the joint eCheminfo and InnovationWell Community of Practice meeting at Bryn Mawr College, Philadelphia to discuss new methods and challenges in predictive toxicology so as to enable the development of safer drugs through early-stage computational predictions of toxic properties of potential lead compounds. The group includes Tudor Oprea (Univ. New Mexico), Navita Mallalieu (Roche Pharmaceuticals), Alex Tropsha (UNC), Curt Breneman (RPI), Sanji Bhal & David Adams (ACD/Labs), Michael B. Bolger (Simulations Plus and USC School of Pharmacy), Bob Clark (Tripos), and Gilles Klopman (Multicase). On the preceding afternoon on Wednesday 18th October 2006 we will hold a number of workshops in this same area followed by an evening poster session and bbq. I hope you can join the activities and conversations. I provide below a summary of the presentations and workshops. Barry Hardy Predictive Toxicology eCheminfo InterAction Meeting Session, Bryn Mawr, Philadelphia, USA http://www.innovationwell.net/COMTY_predtox/ Thursday, 19 October 2006 chaired by Curt Breneman (RPI) The ability to make informed decisions during the early phases of drug discovery is the key to decreasing hit-to-lead and lead optimization cycle times. The motto “fail early, and fail cheap” represents the need to identify problematic chemotypes early in the development process so that more productive lines of inquiry may be followed. The field of predictive modeling has reached a point where there is a realistic expectation that troublesome moieties can be flagged through computational virtual screening. The next major step in the development of predictive methods is to be able to also use these modeling techniques to suggest productive courses of action to identify and correct ADME and PK problems during lead compound optimization. Thus, the use of validated, interpretable models may serve both as a way of identifying ADME/Tox and PK failures, and also provide a means for correcting them. (Continues..)

Structure-based Drug Design from Cheminfostream on Sep 29, 2006

I provide below a summary of the presentations and workshops to take place in our eCheminfo Structure-based Drug Design session to be held Monday 16th October 2006 at the joint eCheminfo and InnovationWell Community of Practice meeting at Bryn Mawr College, Philadelphia Barry Hardy Structure-based Drug Design eCheminfo InterAction Meeting Session, Bryn Mawr, Philadelphia, USA http://www.innovationwell.net/COMTY_drugdesign/ Monday, 16 October 2006 chaired by Frank Hollinger (Locus Pharmaceuticals) While there are a multitude of approaches being deployed in early stage drug discovery, few have undergone the multitude of changes that structure based drug design has over the past 10-20 years. Structure based drug design combines science and technology from the fields of computational chemistry, informatics, medicinal chemistry, biology, biochemistry, structural (crystallography and NMR). Collectively scientists involved in these disciplines form the teams to make a structure based design effort successful. The convergence of improved structural capabilities (highly efficient protein generation and purification techniques, high throughput crystallography, SAR by NMR, etc.), improved computational algorithms combined with faster, economical compute capability to evaluate ligand/ protein interactions, and the evolution of higher throughput chemistry techniques (e.g. parallel synthesis, focused library design and synthesis, etc.) has resulted in an increase in successful applications of structure based drug design. It is not uncommon in this generation of drug discovery to start a therapeutic program with a 3D structure (co-crystal or NMR) of your ligand/ protein complex. This complex structure can significantly enhance a discovery team’s understanding of the ligand’s binding to the protein as well as provide insights in how to enhance those interactions. The main objective of the Structure Based Drug Design symposium is to present several case studies of structure based design highlighting some of the diverse approaches deployed to illustrate best practices for the next time they will repeat the process. We will expect to hear how structural information is capable of identifying hits as well as optimization of those hits to incorporate the necessary drug-like properties for in vivo efficacy. This session should foster discussion among researchers working in early stage drug discovery through the optimization process about the best practices teams should consider using to achieve success in SBDD focused projects. This interaction will lead to a better understanding of the current state-of-the-art, improved structure based design approaches and processes and enhanced awareness of how to apply the current set of tools. (continues)...

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chemoinformatics drug development screening & docking medicinal chemistry predictive toxicology drug design drug discovery pharmacophores ligand echeminfo

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