The open-access movement has precipitated a continuous proliferation of publicly accessible data repositories pertaining to the field of chemistry, accompanied by a rapid expansion in the magnitude of data within these repositories . These extensive databases, covering broad chemical spaces , have been instrumental in enabling virtual screening efforts, which are crucial for identifying target molecules in various fields. Well-known databases such as PubChem and ChemSpider , which contain over 100 million chemical compounds, offer a multifaceted spectrum of physical and chemical properties, and safety attributes.