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PDB Ligands |
InterAction Meeting Session, Bryn Mawr, Philadelphia, USA
Thursday October 15, 2009
chaired by John Westbrook (RCSB, Protein Data Bank, Rutgers University) Bio....
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The availability of high-quality 3-dimensional structures of ligand receptor complexes
in the Protein Data Bank (PDB) is essential in the interpretation of biological activity
and an important resource in the development of rational drug design methodologies.
This session will focus on the broad range of issues related to the interpretation
of the ligand structural data in the PDB, continuing the theme of the similar session
in the 2008 meeting. The presentations in this session will describe recent
developments in PDB ligand chemical definition and specification, nomenclature standardization,
and interpretation and validation of the available experimental structure data.
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Presenters & Discussions Leaders
Howard Feldman (Research Scientist, Chemical Computing Group), Ligand Pocket Detection in Biological Assemblies Abstract & Bio....
Paul Hawkins (OpenEye Scientific Software), Conformer Generation: Finding and Learning from Failures Abstract & Bio....
Kim Henrick, (PDBe, European Bioinformatics Institute), The PDB and Antibiotic Peptide Sequence-like Compounds Abstract & Bio....
Gerard J. Kleywegt (Protein Data Bank in Europe (PDBe), EMBL-EBI, Wellcome Trust Genome Campus, Cambridge), Thoughts about Ligand-Structure Validation Abstract & Bio....
Nigel W. Moriarty (Lawrence Berkeley National Laboratory), electronic Ligand Builder and Optimisation Workbench (eLBOW): A tool for Ligand Coordinate and Restraint Generation Abstract & Bio....
Marc Nicklaus (National Institutes of Health), Ligand Energies Calculated Quantum-Chemically in Vacuum and Solvent Model Abstract & Bio....
Gregory L Warren (OpenEye Scientific Software, Inc.), Iridium: Marginally Less Bad than the Rest Abstract & Bio....
Valery Tkachenko (Royal Society of Chemistry), Enabling the World of Internet Based Chemistry Through ChemSpider Abstract & Bio....
François Delfaud (MEDIT), Mitotic Kinesin Eg5 Inhibitors Generation By Computational MED-Portion Based Drug Design at PDB Scale Abstract & Bio....
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