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

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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.

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, β€œThe 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 (

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 ( 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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Nicki Douglas
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