SELECT
- Genetic algorithm for selecting diverse and "drug-like" multicomponent
combinatorial libraries
- Encoding
- each chromosome represents a combinatorial library
- each chromosome is partitioned into sections; one for each
reactant pool
- number of genes in a partition equals number of reactants
required from the corresponding pool
- genes are integers representing reactant numbers
- Genetic Operators
- crossover and mutation ensuring unique reactant numbers
- Decoding
- enumerate library
- apply multicomponent fitness function
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