Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitslaan 1, 2610, Wilrijk, Belgium.
J Comput Aided Mol Des. 2024 Feb 16;38(1):10. doi: 10.1007/s10822-024-00549-1.
Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators.
确保计算设计的分子在化学上是合理的，这最多也就是一件繁琐的事情。我们提出了一种分子修正算法，可以将无效的分子图转化为结构相关的有效类似物。该算法实现为树搜索，由一组策略指导，以最小化其成本。我们展示了该算法如何应用于分子设计，无论是作为后处理步骤还是作为分子生成器的一个组成部分。
