eCheminfo InterAction Meeting Session, Philadelphia, 11 October 2005 (proceedings available through website)
Virtual Screening, Docking & Scoring
chaired by Max Cummings (Johnson & Johnson Pharmaceutical Research & Development, LLC)
eCheminfo 2005 InterAction Meeting, 11-12 October 2005, Philadelphia, USA
Presenters & Discussion Leaders:
Reducing false positives in virtual screens on kinase targets, Emanuele Perola (Vertex Pharmaceuticals)
New Docking Methods for Pose Prediction and Enrichment, Mark McGann (Openeye)
Molecular Docking as a Virtual Screening Tool, Renee DesJarlais (Johnson & Johnson Pharmaceutical Research & Development, LLC)
Exploiting protein-specific information in docking, Willem Nissink (Cambridge Crystallographic Data Centre)
You can't find what's not there: the importance and the pitfalls of multiple representations of molecules in dockable databases, John Irwin (UCSF)
eCheminfo InterAction Meeting Session, Basel, 9 November 2005 (proceedings available through website) Virtual Screening, Docking & Scoring
chaired by Miklos Vargyas (ChemAxon)
eCheminfo 2005 InterAction Meeting, 9-10 November 2005, Basel, Switzerland
Presenters & Discussion Leaders:
Pattern Recognition and Grid Computing in Drug Discovery, Graham Richards (University of Oxford)
The Issue of Protein Flexibility in Docking-Based Virtual Screening, Xavier Barril (Vernalis)
Discovery of cell-permeable nonpeptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatic calculations, Amedeo Caflisch (University of Zurich)
Beyond ligand flexibility: improvement and validation of rDock for Structure-Based Drug Design, David Morley (Enspiral Discovery Ltd)
Structure-based identification of GPCR ligands by high-throughput docking, Didier Rognan (University of Strasbourg)
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.
The main objective of the "Virtual Screening, Docking and Scoring" symposium 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 will 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.
Posters
All registrants and members are eligible to submit a Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site.
Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Posters can be presented as HTML, pdf, Powerpoint or Word documents.
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)
