Table of contentsA Multiobjective Approach to Combinatorial Library Design
Outline
Library Design is a Multiobjective Optimisation Problem
Product-Based Library Design
Selecting Combinatorial Subsets Using a GA
Multiobjective Optimisation in SELECT
Multiobjective Optimisation in SELECT cont.
Library Enumeration in SELECT
Example: Amide Library
Limitations of a Weighted-Sum Fitness Function
Varying Weights in SELECT
Multiobjective Optimisation
MOGA
Dominance & Pareto Ranking
SELECT
MoSELECT: Search Progress
Family of Solutions
Focused Library: Aminothiazoles
MoSELECT Solutions: 1
MoSELECT Solutions: 2
Moving to > 2 Objectives: Parallel Graph Representation
Focused Library: Amides
MoSELECT Solutions
Conclusions
Acknowledgements
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Author: Val Gillet
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