68 million natural product-like compound database generated via molecular language processing

Natural products are a rich resource of bioactive compounds for valuable applications across multiple fields such as food, agriculture, medicine. For natural product discovery, high throughput in silico screening offers a cost-effective alternative to traditional resource-heavy assay-guided exploration of structurally novel chemical space. In this data descriptor, we report a characterized database of 68,113,839 natural product-like molecules generated using a recurrent neural network trained on known natural products, demonstrating a significant 167-fold expansion in library size over the currently estimated 406,919 natural products known. This study highlights the potential of using deep generative models to uncover novel natural product chemical space for high throughput in silico screening toward natural product discovery.