Jon Swain
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Genetic Algorithms

  • Jan 2, 2025 • 12 min read

    Working with Large Virtual Chemical Libraries: Part 2 - Genetic Algorithms

    When a virtual library is way too massive to screen one molecule at a time, genetic algorithms offer an elegant way out. In part two of this series, I explore how biologically inspired selection can navigate massive combinatorial spaces using just building block data.

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Text and figures are licensed under CC BY 4.0. Code snippets are licensed under the MIT License unless otherwise noted.

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I am a cheminformatician and data scientist, originally from the UK, but often found in Aotearoa (New Zealand). I'm interested in using data science and machine learning to solve problems in drug discovery. When not in front of a computer, I can usually be found in the mountains or on the water.