Chemical Multiverse: An Expanded View of Chemical Space

Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and several other research areas are continuously attracting the scientific community´s attention. The current large- and ultra-large chemical spaces are associated not only with the significant increase in the number of compounds that can potentially be made and exist, but also in the increasing number of experimental and calculated descriptors that are emerging that encode the molecular structure and/or property aspects of the molecules. Due to the importance and continued evolution of compound libraries, herein we review definitions proposed in the literature for chemical space and we emphasize the approaches to generate a consensus view of the chemical space. We also introduce the concept of<em> chemical multiverse</em> as an alternative view of the chemical space.

化学空间（chemical space）概念在药物发现、天然产物研究及其他多个研究领域中的技术进展与实际应用，正持续引发科学界的广泛关注。当前的大型乃至超大型化学空间，不仅伴随着可潜在合成与已确证存在的化合物数量的显著增长，同时也涌现出愈发多样的实验型与计算型描述符（descriptor），这类描述符可用于编码分子的结构与/或性质特征。鉴于化合物库的重要性及其持续演进，本文综述了文献中提出的各类化学空间定义，并重点阐述了构建化学空间共识视图的相关方法。此外，本文还引入了“化学多元宇宙（chemical multiverse）”这一概念，作为化学空间的一种替代性视角。