Khalil is a doctoral student at Janssen Pharmaceutica and Leiden University developing novel AI tools for drug discovery.

Khalil is interested in addressing the challenging questions of drug discovery using the power of computational tools (e.g., AI), from text-mining of existing literature, building multi-relational knowledge graph databases, applying graph algorithms for novel target identification, efficiently assessing drug repurposing potential, designing novel compounds that address the undruggable target space, modelling and simulating drug-target interactions, pharmacokinetically profiling and safety testing for triaging of new chemical entities and drug candidates in a cheaper, and less-harmful-to-other-species way. His research aims to shorten the long time spent in the drug discovery pipelines, and meeting the very urgent need of delivering efficient and safe drugs that could save many lives.

By participating in the DRUGtrain project, and collaborating with nine research institutions, Khalil envisions to identify potential drug targets and drug candidates for repurposing using innovative bioinformatics and cheminformatics approaches, with Autosomal Dominant Polycystic Kidney Disease (ADPKD) as an example. This work will build on Janssen's expertise in compound activity prediction in collaboration with academic partners in several projects (Leiden, Leuven, Linz). To develop the best possible models, Khalil and co-workers will combine ligand-based experimental input data (e.g. Janssen and public pharmacological activities) with 3D structural information of protein targets.