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Why is the compound selection based on a genetic algorithm?

Tuesday, 29 September 2009 19:58
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Ed Champness

The number of possible selections increases exponentially with the size of a virtual library, e.g. there are 2.6x1023 ways of choosing 10 compounds from a library of 1,000. Therefore, when considering diversity, it rapidly becomes impossible to perform an exhaustive search for the optimal selection for a given set of criteria. Instead, a ‘stochastic’ approach must be taken, which cannot guarantee to identify the optimal solution but will find the optimal or a near-optimal selection with high probability. Genetic algorithms are a well known and robust approach commonly used in this context.

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