IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants.

Compilation, curation, digitization, and exploration of the phytochemical space of Indian medicinal plants can expedite ongoing efforts toward natural product and traditional knowledge based drug discovery. To this end, we present IMPPAT 2.0, an enhanced and expanded database compiling manually curated information on 4010 Indian medicinal plants, 17,967 phytochemicals, and 1095 therapeutic uses. Notably, IMPPAT 2.0 compiles associations at the level of plant parts and provides a FAIR-compliant nonredundant in silico stereo-aware library of 17,967 phytochemicals from Indian medicinal plants. The phytochemical library has been annotated with several useful properties to enable easier exploration of the chemical space. We have also filtered a subset of 1335 drug-like phytochemicals of which majority have no similarity to existing approved drugs. Using cheminformatics, we have characterized the molecular complexity and molecular scaffold based structural diversity of the phytochemical space of Indian medicinal plants and performed a comparative analysis with other chemical libraries. Altogether, IMPPAT 2.0 is a manually curated extensive phytochemical atlas of Indian medicinal plants that is accessible at https://cb.imsc.res.in/imppat/.