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Optimizing Drug Design | |||||||
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Program Lectures take
place in Room 201 of the Huygens building. ------------------------------------------------------------------------------------------------------------------------- Monday 20 July 2009 ------------------------------------------------------------------------------------------------------------------------- 09:00 10:00 uur Registration and coffee 10:00 10:30 uur Welcome by 10:30 11:30 uur Keynote
Presentation Christos Nicolaou:
Focusing Multi-Objective Optimization Search:
Knowledge-Driven De Novo Drug Design 12:00 14:00 uur Lunch Break in the Huygens restaurant Discussion 14:00 15:00 uur Keynote
Presentation Nathan Brown: Multiobjective
Optimisation in Drug Discovery: Where Are We Now? 15:15 16:15 uur Brainstorming:
What is the goal (and what are the problems!) of optimization in drug design? Summary of results 16:30 17:30 uur Session:
Tools in Multiobjective Drug Design John Holliday: Recent Studies for Optimising Similarity- based Virtual Screening Pascal Bonnet: An Efficient
Conformational Search Tool for Drug
Design 17:30 19:00 uur Wine & Cheese party in the Common
Room ------------------------------------------------------------------------------------------------------------------------- Tuesday 21 July 2009 ------------------------------------------------------------------------------------------------------------------------- 09:00 10:00 uur Keynote
Presentation Carlo Poloni and Danilo Di Stefano: Multiobjective
Robust Design
Optimization of Docked Ligands 10:00 10:30 uur Coffee/Tea Break 10:30 12:00 uur Session:
Selection for Diversity and Robustness (1) Thorsten Meinl: Multiobjective Diversity Selection for High Throughput
Screening Willem van Hoorn: Fast multi-objective
design of combinatorial libraries using Pareto ranking Alexander Aleman: Enhancing Search
Space Diversity in Evolutionary
Multiobjective Optimization of Molecules using Niching 12:00 13:30 uur Lunch Break in the Huygens Restaurant Discussion 13:30 15:00 uur Session:
Selection for Diversity and Robustness (2) Eckart Zitzler:
Integrating the Issue of Solution Robustness Into Hypervolume-based
Multiobjective Search Heike Trautmann:
Multiobjective Optimization with Desirability Functions and Desirability
Indices Johannes Kruisselbrink:
Desirability Indexes in Drug Design 15:00 16:00 Breakout Session:
How to formulate Search Objectives, (Diversity-based)
Selection Criteria and Constraints? 16:00 16:30 uur Coffee / Tea Break 16:30 17:00 uur Presentation of Results from Breakout
Session 17:30 18:30 uur Poster and software demo session 19:30 uur Informal social
event/dinner at the van der Werff cafι Steenstraat 2, ------------------------------------------------------------------------------------------------------------------------- Wednesday 22 July 2009 ------------------------------------------------------------------------------------------------------------------------- 09:00 - 10:00 uur Session:
New Algorithmic Ideas Ofer M. Shir:
Experimental Optimization in Quantum Control Amiram Goldblum: Forming
focused libraries and discovering active molecules with Iterative
Stochastic Elimination
algorithm 10:00 - 10:30 uur Coffee/Tea Break 10:30 - 12:30 uur Session:
Interactive Approaches to Drug Design Keynote Presentation Ian Parmee:
Evolutionary and Agent-based Search and Exploration
in Combinatorial Chemical Library Design and in the De Novo Design of Novel Molecules Keynote Presentation Matthew Segall:
Enabling Interactive Multi-Objective Optimization
for Drug Discovery Scientists 12:30 - 14:00 uur Lunch break in the Huygens Restaurant Discussion,
Poster Session 14:00 - 15:30 uur Breakout
session; Tentative Topic: Automatic Optimization vs.
Interactive Exploration and Learning: The role of the human expert in optimizing drug design 15:30 - 16:00 uur Coffee/Tea Break 16:00 - 17:00 uur Presentation
of Breakout session results 17:30 - 22:00 uur Bus to dinner on the boat; back at the hotel at
22:30hrs. The
bus will leave at the side of the building 17:45hrs at the latest and leave for the Zijldijk
where the boat is harboured. The
trip on the leave at 18:00hrs) and on board we will serve dinner (buffet).
The
boat has 3 decks, 2 inside and 1 on top
of the boat. The
boat returns at 22:00hrs to the Zijldijk where the
bus is waiting. The bus will bring you to the hotel or at request to the ------------------------------------------------------------------------------------------------------------------------- Thursday 23 July 2009 ------------------------------------------------------------------------------------------------------------------------- 09:00 - 09:40 uur Session:
Case Studies and Applications Lisa Michielan:
Investigating Potency and Selectivity of Human
Adenosine Receptor Antagonists Eelke v. der Horst:
Multi-Objective Evolutionary Design of Selective Adenosine receptor ligands 09:50 - 10:30 uur Hernando
Sanchez Faddeev:
Computer aided design of a ligand specific to 14-3-3
gamma isoform, danio rerio Rameshwar Kadam:
Virtual Fragment Based Lead Design Approach:
Experimental and Informatics Challenges - Resolutions
and Applications 10:30 11:00 uur Coffee/tea break 11:00 - 12:00 uur Discussion:
Conclusions and Outlook; What are the lessons learned and important future topics to address? 12:00 - 14:00 uur Lunch break in the Huygens Restaurant Concluding discussion === end of workshop === List of
Posters Michael Emmerich and Viktoria Li:
Landscape Analysis in Optimizing Molecular Drug Design Eric Faddiev: Multi-Objective Design of Gamma-Isoform Specific Ligands of the
14-3-3 Protein Matteo
Floris: MMsINC, a free web-oriented
database of commercially-available compounds for virtual screening and chemoinformatic applications Divita Garg: Thymidylate Synthase protein-mRNA
interactions Heike Trautmann, Boris Naujoks: Online
Convergence Detection in Evolutionary Multiobjective
Algorithms Rui
Li, Jeroen Eggermont,
Michael Emmerich: Gaussian Process Models for Metamodeling and Optimization in Mixed-Integer Spaces [Back] |