In Sept 2022, the H3D Foundation and Ersilia Open Source Initiative co-hosted a 4-day in-person workshop in Cape Town.

With the title “Bringing data science and AI/ML tools to infectious disease research”, the workshop’s aim was to offer young scientists hands-on training on the use of novel artificial intelligence tools for anti-infectives drug discovery.

A total of 130 young scientists applied, from which we selected a cohort of 27 delegates from 13 institutions across six African countries (South Africa, Namibia, Zimbabwe, Zambia, Ghana, & Cameroon). Thanks to the generous support of the Code for Science and Society, the Wellcome Trust and the H3D Foundation, delegates benefited from a full sponsorship to attend the training.

Event goals

The goals of the event were:

  • To raise the interest in anti-infectives drug discovery research amongst young scientists
  • To teach the basic concepts of AI/ML (artificial intelligence and machine learning) and its challenges when applied to drug discovery
  • To disseminate open source tools and resources for scientific research
  • To create a debate on the different resources and possible approaches to tackle a research project
  • To support the incorporation of a data science component in ongoing and future research projects from low- and middle income countries
  • To promote networking amongst different health-related disciplines

Organised into four thematic areas, the workshop offered insight into: the drug discovery cascade, pharmacokinetics, AI/ML tools for biomedical research and Open Source Science.

Plenary sessions, skills development activities and break-out group discussions offered delegates the opportunity to deepen their understanding of the various themes.

During the skills development sessions, facilitators guided participants through problem-solving exercises, while breakout rooms offered them the opportunity to discuss and practice the concepts learnt during the day.  

Participant feedback

We received positive feedback from all participants, with the below comments summing up their experiences.

“I do not have much experience in the field of medicinal chemistry and less so in AI/ML but I was able to follow the presentations and learn so much. The participants were from diverse science backgrounds, which has given me an opportunity to connect with people from different institutions. The workshop has made me see what is out there and how much I can do in my research work/area. It was a very good workshop”

“I am now going to use ML/AI to prioritise which compounds to synthesis as there are limited resources at my institute.”

“I had little knowledge about ML and especially all the different ways one can apply it in the drug discovery pipeline. After the workshop, I now know how it can fit into the bigger picture and how I can possibly apply it to my own research. I also now know the basics of modelling, and it’s not scary anymore. I can now confidently learn more and expand my skills with modelling.”

“Honestly, the whole workshop was excellent. I liked that the whole scope of drug discovery was covered, and then how ML can be used/applied in the different sections. I also liked that it had a hands-on component that allowed us to see and do what we learned in the information sessions. Another great aspect was that we were introduced to available databases and resources, especially accessible models. This is a great starting point for someone that is new in the field.”


The plenary and skills development lectures are available on the H3D Foundation’s YouTube channel, and the presentations, notebooks and documentation are also available on Ersilia.

All materials are licensed under a CC-BY-SA 4 license.

The H3D Foundation and the Ersilia Open Source Initiative are non-profit initiatives committed to increasing research capacity across Africa.

We thank Code for Science & Society, the Wellcome Trust and H3D Foundation for the sponsorship for this event.