RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design.Deep learning (DL)-based de novo molecular design has recently gained considerable traction.  Here, we proposed a new 3D-based generative model called RELATION.  In the RELATION model, the BiTL algorithm was specifically designed to extract and transfer the desired geometric features of the protein-ligand complexes to a latent space for generation.  As a proof of concept, the RELATION model was used to design inhibitors for two targets, AKT1 and CDK2.  The calculation results demonstrated that the RELATION model could efficiently generate novel molecules with favorable binding affinity and pharmacophore features.
RELATION
In the RELATION model, the BiTL algorithm was specifically designed to extract and transfer the desired geometric features of the protein-ligand complexes to a latent space for generation. 
BiTL algorithm
RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design.Deep learning (DL)-based de novo molecular design has recently gained considerable traction.  Here, we proposed a new 3D-based generative model called RELATION.  In the RELATION model, the BiTL algorithm was specifically designed to extract and transfer the desired geometric features of the protein-ligand complexes to a latent space for generation.  As a proof of concept, the RELATION model was used to design inhibitors for two targets, AKT1 and CDK2.  The calculation results demonstrated that the RELATION model could efficiently generate novel molecules with favorable binding affinity and pharmacophore features.
RELATION