We report the outcomes of the second session of the free online open-access workshop “Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2022” that took place from 09 to 11 March 2022. The first session was held from 08 to 10 March 2021 and drew the attention of many early career scientists from academia and industry. The 23 invited speakers of this year’s workshop also came from academia and industry and 222 registered participants from five continents (Africa, Asia, Europe, South, and North America) took part in the workshop. The workshop highlighted the potential applications of computational methodologies in the search for secondary metabolites or natural products as drug candidates and drug leads. For three days, the participants of this online workshop discussed modern computer-based approaches for exploring NP discovery in the “omics” age. The invited experts gave keynote lectures, trained participants in hands-on sessions, and held round table discussions. These were followed by oral presentations during which much interaction between the speakers and the audience was observed. Selected applicants (early-career scientists) were offered the opportunity to give oral presentations (15 min) upon submission of an abstract. The final program available on the workshop website (https://indiayouth.info/index.php/caismd) comprised three keynote lectures, 14 oral presentations, two round table discussions, and four hands-on sessions. This meeting report also references internet resources for computational biology around secondary metabolites that are of use outside of the workshop areas and will constitute a long-term valuable source for the community.