We have just received a VLAIO grant for a project on multi-objective compound design using state-of-the-art AI models (MOSA). This work is a joint collaboration with Johnson & Johnson, the group of Gianni de Fabritiis in Barcelona, and Open Analytics in Belgium.
Current molecular design tools are mostly uni-objective by focussing on the optimization of one primary property using ligand-based models. In this project, we aim to develop AI-based molecular design tools for multi-objective molecular design that are aware of 3D structures of the receptor and ligand candidates which will reduce attrition due to unmet secondary objectives. The enrichment with structural data will also include injecting more physical knowledge in the interaction of protein-ligand designs by utilizing conformational sampling and model enrichment by learning from the quantum mechanical calculation of the molecular structures.
Many thanks to Mazen Ahmed of Johnson & Johnson for the nice work!