In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a simple method to place binding patterns which are able to interact with certain parts of the substrate. We then propose an algorithm which considers all possible ways of connecting these binding patterns and try to construct the smallest possible molecular paths realizing these connections. We investigate many variants of our method in order to obtain the most efficient algorithm, able to build cages of more than a hundred atoms.

翻译：本文提出了一种用于构建能够捕获特定底物的分子笼的方法。我们将分子笼建模为一个具有空间坐标的原子图，并对其边（连接）施加了若干约束（包括度、长度和角度）。我们采用一种简单的方法来放置能够与底物特定部分相互作用的结合模式。随后，我们提出了一种算法，该算法考虑所有可能的结合模式连接方式，并尝试构建实现这些连接的最小分子路径。为了获得最高效的算法，使其能够构建包含上百个原子的分子笼，我们对方法的多种变体进行了研究。