Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design. (arXiv:2210.04893v1 [physics.chem-ph])

Shape-based virtual screening is widely employed in ligand-based drug design
to search chemical libraries for molecules with similar 3D shapes yet novel 2D
chemical structures compared to known ligands. 3D deep generative models have
the potential to automate this exploration of shape-conditioned 3D chemical
space; however, no existing models can reliably generate valid drug-like
molecules in conformations that adopt a specific shape such as a known binding
pose. We introduce a new multimodal 3D generative model that enables
shape-conditioned 3D …

arxiv design drug design molecules physics