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arXiv · 0906.4846

A genetic algorithm for structure-activity relationships: software implementation

Lorentz Jantschi
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Abstract

The design and the implementation of a genetic algorithm are described. The applicability domain is on structure-activity relationships expressed as multiple linear regressions and predictor variables are from families of structure-based molecular descriptors. An experiment to compare different selection and survival strategies was designed and realized. The genetic algorithm was run using the designed experiment on a set of 206 polychlorinated biphenyls searching on structure-activity relationships having known the measured octanol-water partition coefficients and a family of molecular descriptors. The experiment shows that different selection and survival strategies create different partitions on the entire population of all possible genotypes.

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Lorentz Jantschi. 2009-06-26. A genetic algorithm for structure-activity relationships: software implementation. https://arxiv.org/abs/0906.4846

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