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/.