The rule-based search of chemical space can generate an almost infinite number of molecules, but exploration of known molecules as a function of the minimum number of steps needed to build up the target graphs promises to uncover new motifs and transformations. Assembly theory is an approach to compare the intrinsic complexity and properties of molecules by the minimum number of steps needed to build up the target graphs. Here, we apply this approach to prebiotic chemistry, gene sequences, plasticizers, and opiates. This allows us to explore molecules connected to the assembly tree, rather than the entire space of molecules possible. Last, by developing a reassembly method, based on assembly trees, we found that in the case of the opiates, a new set of drug candidates could be generated that would not be accessible via conventional fragment-based drug design, thereby demonstrating how this approach might find application in drug discovery.

中文翻译：

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用分子组装树探索和绘制化学空间

基于规则的化学空间搜索可以生成几乎无限数量的分子，但根据构建目标图所需的最小步骤数对已知分子的探索有望发现新的基序和转换。装配理论是一种通过构建目标图所需的最少步骤来比较分子内在复杂性和特性的方法。在这里，我们将这种方法应用于益生元化学、基因序列、增塑剂和鸦片制剂。这使我们能够探索连接到装配树的分子，而不是可能的整个分子空间。最后，通过开发一种基于组装树的重组方法，我们发现在鸦片制剂的情况下，