Maria Batool, who is jointly appointed by NCCS and CSED, is actively engaged in projects related to drug discovery and collaborative research efforts. Mentored by Jens Glaser from Science Engagement/NCCS and Debsindhu Bhowmik from Adv Computing Methods for Health Sciences/CSED, Maria’s primary focus lies in the development of HPC-enabled artificial intelligence methods for identifying small molecule inhibitors targeting disease-related enzymes. Specifically, she contributes to ongoing collaborations aimed at discovering inhibitors for the serine hydroxymethyltransferase (SMHT), a critical enzyme in various aggressive cancers. Maria’s expertise in computational chemistry and drug discovery enhances her contributions to user projects at NCCS, where she utilizes AI tools to predict novel molecules for testing. Additionally, Maria’s involvement in projects exploring the effects of low-dose radiation exposure underscores her commitment to advancing understanding and mitigation strategies through molecule generation methods and computational simulations. This research holds promise for the development of novel radioprotective agents with applications across industries and medical contexts.