NPCDR 2.0: the activity and structure landscape of natural product-based drug combination

Natural products (NPs) have emerged as the ideal candidates to combine with other therapeutic agents, and the NPCDR has been developed to provide the data on NP-based drug combinations. Recent study increasingly focuses on the exploration of the activity profiles and structural data of such combinations, which were regarded as the cornerstone for a deeper understanding of the therapeutic properties. Here, the NPCDR was thus updated to its 2.0 version by systematically offering the activity profiles and structural data of NP-based drug combinations. Particularly, a total of 3814 activity data were collected for 584 drug combinations, and the structure data of 123 natural products and clinical drugs that interacted with their therapeutic targets were provided, together with binding residues and energies. Moreover, various pharmacological data (such as ADMET properties, drug combination ratios, and interaction patterns between different targets) were provided for NP-based drug combinations. NPCDR 2.0 can now be freely accessed by all users at https://idrblab.org/npcdr/.