A team of Nigerian researchers based at the University of Greater Manchester in Bolton took Third Place in the Best Paper Awards at the 2026 International Conference on Cybersecurity, Digital Forensics and AI Applications (ICCSDFAI), held 25–27 June 2026 at Istinye University’s Vadi Campus in Istanbul, Türkiye. The recognition was awarded for their study, “Evaluating Artificial Intelligence for Predicting and Interpreting Molecular Toxicity from Chemical Structures to Enhance Early Drug Screening.”
AI for Molecular Toxicity: methods and results
The authors used the publicly available Tox21 dataset, focusing on the nuclear receptor androgen receptor (NR-AR) endpoint and 1,488 compounds. Each molecule was converted into a digital fingerprint representing its structural subunits, and a Random Forest classifier was trained to separate toxic from non-toxic compounds. The model achieved 96 per cent overall accuracy and a ROC–AUC of 0.7666. It was especially reliable at identifying safe compounds, with precision and recall of 0.98 for the non-toxic class. The paper notes that, because toxic compounds are rare in the dataset, the system detects toxic compounds less reliably than it rules out safe ones.
The team also emphasised interpretability: rather than producing an opaque output, their system ranks the molecular substructures that contributed to each prediction, pointing chemists to specific fragments associated with toxic behaviour. The authors argue this transparency makes the tool more usable for regulators and medicinal chemists.
Team, publication and reception
The award-winning authors are Daniel Ndifreke Samuel; Professor Celestine Iwendi; Ogunlola John Olalere; Adedeji Edward Adesola; Afeez Oluwaseun Akande; and Blessing Alice Alao-Olatunji, all of the Research and Doctoral College, University of Greater Manchester, Bolton. The paper brings together early-career researchers and an established academic voice: Professor Celestine Iwendi is described as a widely published figure in artificial intelligence and cybersecurity who has mentored a cohort of Nigerian and international doctoral researchers in the United Kingdom.
The study has been published in the ICCSDFAI conference proceedings and is available in IEEE Xplore at DOI: 10.1109/ICCSDFAI70505.2026.11648038. The team described the award as a testament to what Nigerian researchers can build together and said they hoped the recognition would encourage more young Nigerians into artificial intelligence and the health sciences.
