The ocean is a huge treasure house. To date, over 30,000 natural products with novel structures and diverse activities have been discovered in marine life. Most of these compounds have Pharmacological activities such as anti-tumor, anti-bacterial, anti-viral and anti-coagulation properties. The Pilot National Laboratory Marine Science and Technology (Qingdao) collaborated with scientists from the Qingdao Marine Biomedical Research Institute and Ocean University of China to search for relevant documents on marine natural products for over the past 40 years. The MarinChem3D database contains 30,117 well-defined three-dimensional structures of marine compounds. Compared with ZINC, CNPD and MarinLit, the well-known databases in the world, features and advantages of the MarinChem3D database are:
(1) Although the total number of marine natural compounds is small, the ratio of structurally diverse, novel, and biologically active compounds is high. Compared with conventional natural product databases, the database precisely simulates the three-dimensional structure of marine compounds for use in virtual drug screening;
(2) Based on the complexity of the chemical composition and molecular structure of marine compounds, the compounds are classified, and corresponding three-dimensional structural optimization strategies are adopted to obtain a more accurate three-dimensional structure;
(3) The database of three-dimensional structures of marine compounds constructed in this project can be used not only for compound information retrieval but also directly for virtual drug screening and smart drug design; The construction of MarinChem3D database is a key link in the sub-topic of the “Blue Pharmacy” project, “Building a System for the Selection of Marine Drug Screening Technology Based on Smart Supercomputing”, which lays the foundation for the establishment of an intelligent system for supercomputing drugs and has accumulated richness material. The project are using MarinChem3D to rely on the supercomputer of The Pilot National Laboratory Marine Science and Technology (Qingdao) to carry out batch, rapid, and efficient drug virtual screening. Based on this, under the guidance of artificial intelligence, combined with the experimental research of biologists and pharmacologists, we quickly discovered and developed targeted drugs for major diseases in our common blue drug library, guarding human health.