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Agenda
Day One – January 23
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8:00am |
Registration
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9:00am |
Virtual Screening
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9:05am |
Keynote Address – Induced Fit in Ligand Docking and Screening
Ruben Abagyan, Professor, Scripps Research Institute
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9:50am |
New Technics for Energy Decomposition in Study of "Receptor-ligand" Complexes
Maria Grishina, Director of Institute of Computational Modeling of Chemical Systems
A new approach for study of “receptor-ligand” complexes obtained by docking within 3D/4D QSAR algorithm BiS is suggested (www.modelchem.ru). The approach (CoCon) uses energy decomposition for relationship construction, searches for pharmacophore and antipharmacophore fragments of molecules, active receptor centers.
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10:20am
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Coffee and Networking in Exhibit Hall
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11:05am |
REPLACE: A Strategy for the Development of Novel Protein Kinase Inhibitors
Campbell McInnes, Assistant Professor, University of South Carolina
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11:35am |
Discovery of Cell-permeable Non-peptidic Inhibitors of Beta-secretase by Fragment-based High-throughput Docking
Amedeo Caflisch, Professor, University of Zurich
We have developed a fragment-based high-throughput docking approach with efficient evaluation of binding affinity including electrostatic solvation. Application of our approach has resulted in the discovery of inhibitors of beta-secretase (Alzheimer's disease) and two protein kinases involved in angiogenesis.
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12:05pm
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Lunch and Poster Viewing
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1:35pm |
Modeling and Informatics
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1:40pm |
Keynote Address – Title to be Confirmed
Bernhard Rupp, CEO and Founder, q.e.d. Life Science Discoveries
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2:25pm
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Coffee and Networking in Exhibit Hall
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3:10pm |
G-Protein Coupled Receptor Conformational Variation and Virtual Screening
Victor Cockcroft, Senior Consultant, Virtual Screen
How GPCR homology model side-chain/main-chain conformational variation generated by molecular dynamics effects automated docking was extensively studied using cross-docking analysis and results viewed in the context of how agonists compare to antagonists in their docking to populations of receptor conformations.
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3:40pm |
Porosity Effect on Phenytoin Release from Titania Nanoreservoirs to the Temporal Lobe of Epileptic Rats
Tim Cheeseright, Director – Projects, Cresset BioMolecular Discovery
Virtual Screening for new leads using ligand based methods can produce lead-like hits for targets where docking is impossible or inappropriate as exemplified by the GPCR CCK-2 and the steroid receptor 11-beta-hydroxysteroid dehydrogenase.
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4:10pm |
Drinks Reception in Exhibit Hall
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Day Two – January 24
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9:00am |
Computational Methods
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9:05am |
Keynote Address – Title to be Confirmed
Stephen White, Professor, University of California - Irvine
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9:50am |
Molecular Dynamics Study of Amyloid Formation of Two Abl-SH3 Domain Peptides: Single and Multiple Beta-sheets
Inta Liepina, Principal Scientist, Latvian Institute of Organic Synthesis
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10:20am
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Coffee and Networking in Exhibit Hall
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11:05am |
Quantum Processes of Self Assembly, Photosynthesis and Molecular Computing in Artificial Minimal Living Cells
Arvyda Tamulia, Vilnius University Institute of Theoretical Physics and Astronomy
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11:35am |
Principles for 3D/4D Classification of Drugs
Vladimir Potemkin, Head of Organic Chemistry Department, Chelyabinsk State University
New principles of 3D/4D-classification taking into account molecular geometry and field is proposed. Also new principles of pattern recognition of pharmacophoric and anti-pharmacophoric fragments are suggested. The algorithm is used for virtual screening of more than 50 bioactivities.
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12:05pm
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Assignment of Protonation States and Geometries to Macromolecular Structures Using Unary Quadratic Optimization
Paul Labute, President and CEO, Chemical Computing Group
A method is presented for assigning protonation states and hydrogen atom geometry to macromolecular structures. Tautomer and ionization state (including metal ligation) are taken into account during a large scale free energy optimization. This discrete optimization is performed with a Unary Quadratic Optimization procedure. The thermodynamic theory and the results of several computational validation experiments will be presented.
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12:35pm
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Lunch and Poster Viewing
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2:05pm |
High Performance Computing
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2:10pm |
Keynote Address – Title to be Determined
Katherine Kantardjieff, Professor, University of California - Fullerton
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2:55pm |
Large-scale Distributed in silico Drug Discovery Using VSM-G (Virtual Screening Manager for Computational Grids)
Leo Ghemito, Ph.D. Student, Loria
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3:25pm |
WISDOM: In silico Drug Discovery Effort for Finding Novel Hits Against Malaria Using Computational Grid Infrastructure
Vinod Kasam, Ph.D. Student, CNRS
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3:55pm |
Structure-based Drug Design Targeting Infectious Disease
Zoltan Kanyo, Structural Biologist, Rib-X Pharmaceuticals
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4:25pm |
Coffee and Close of Conference
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