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 docking. This computational approach has the potential to have a profound positive impact on drug discovery, justifying the keen interest in this field by pharmaceutical researchers. Over the past fifteen years, subsequent to the initial description of the DOCK program and in parallel with the exponential increase in the number of available high-resolution protein structures, many docking programs of use as virtual screening tools 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.
Our eCheminfo InterAction Autumn meeting sessions on Virtual Screening, Docking & Scoring will be chaired by Max Cummings (Johnson & Johnson) and Miklos Vargyas (ChemAxon). The main objective of the program 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 should 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.
eCheminfo InterAction Meeting Session, Bryn Mawr College, Philadelphia, 11 October 2005
Virtual Screening, Docking & Scoring
chaired by Max Cummings (Johnson & Johnson)
eCheminfo 2005 InterAction Meeting, 11-12 October 2005, Philadelphia, USA
Presenters & Discussion Leaders:
Emanuele Perola (Vertex)
Mark McGann (Openeye)
John Irwin (UCSF)
Renee DesJarlais (Johnson & Johnson)
Willem Nissink (Cambridge Crystallographic Data Centre)
eCheminfo InterAction Meeting Session, Swissôtel, Basel, Switzerland, 9 November 2005
Virtual Screening, Docking & Scoring
chaired by Miklos Vargyas (ChemAxon)
eCheminfo 2005 InterAction Meeting, 9-10 November 2005, Basel, Switzerland
Presenters & Discussion Leaders:
Graham Richards (University of Oxford)
Xavier Barril (Vernalis)
Amedeo Caflisch (ETH-Zurich)
David Morley (Enspiral Discovery Ltd)
Didier Rognan (University of Strasbourg)
Further information will be made available through the Program area of the eCheminfo website.
Existing invited seminars on screening and docking currently available on eCheminfo:
An Automatic Virtual Screening System, John Irwin (UCSF)
Enrichment and cross-validation studies of the eHiTS high throughput screening software package, Darryl Reid (Simbiosys)
Screening a Virtual Compound Space, Miklos Vargyas (Chemaxon)
Successful Virtual Screening for Human AICAR Transformylase Inhibitors against NCI Diversity set Using AutoDock, Chenglong Li (Scripps)
Virtual screening using binary kernel discrimination, Peter Willet (University of Sheffield)
Virtual Screening Using Atom Environments and Surface Point Environments (MOLPRINT) – Evaluation of Complementary 2D and 3D Methods, Andreas Bender (University of Cambridge)
Application of Novel Structural Fingerprints and Bayesian Learning to HTS Data Mining and Screening Prioritization, Robert Brown (Scitegic)
Physics-Based Computational Methods for Drug Design, Matthew P. Jacobson (UCSF)
Leveraging HTS Data using Drug Profiling, Andrew Lemon (ID Business Solutions Ltd)
Peptide to Non-Peptide: a Revolution in Virtual Screening, Mark Mackey (Cresset BioMolecular Discovery Ltd)
Systematic analysis of large screening sets for drug discovery, Paul E. Blower, Jr. (Leadscope)
eHiTS: electronic High Throughput Screening, Zsolt Zsoldos (SimBioSys, Inc)
Optimized Virtual Screening, Miklos Vargyas (Chemaxon)
Extended pharmacophores in virtual screening for drug discovery, David Lloyd (De Novo Pharmaceuticals)
MyMol: web-based molecular database, Matteo Floris (University of Padova)
If you miss any of these meetings or seminars, please consider joining our rapidly growing global community of practice in cheminformatics and chemical modelling to access the seminars at any time from any place, and to network and discuss issues with your peers.
eCheminfo is committed to the core value of outreach with diverse groups in the commercial, government and academic sectors for the sharing of best practices and the development of strategies, resources and methodologies that address specific issues in improved drug discovery and productivity. Communications activities deploy virtual approaches and a collaboration environment, in addition to regional discussion- and networking-designed face-to-face InterAction meetings.
Barry Hardy
eCheminfo Community of Practice Manager
Douglas Connect, Switzerland
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