Bioinformatics | Computer Science | Drug design | Pharmacology ScaffoldGVAE: scaffold generation and hopping of drug molecules via a variational autoencoder based on multi-view graph neural networks. October 4, 2023
Medicinal Chemistry | Pharmacology Application of deep generative model for design of Pyrrolo[2,3-d] pyrimidine derivatives as new selective TANK binding kinase 1 (TBK1) inhibitors. January 5, 2023
Computational Chemistry | Drug Discovery On the ability of machine learning methods to discover novel scaffolds. December 27, 2022
Drug Discovery | Medicinal Chemistry | Pharmacology A scaffold-based deep generative model considering molecular stereochemical information. August 28, 2022
Medicinal Chemistry | Pharmaceutical Sciences Deep scaffold hopping with multimodal transformer neural networks. November 14, 2021
Medicinal Chemistry | Pharmacology Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches. September 29, 2021
Drug Discovery | Pharmaceutical Chemistry A Novel Scalarized Scaffold Hopping Algorithm with Graph-Based Variational Autoencoder for Discovery of JAK1 Inhibitors. September 13, 2021
Bioinformatics | Chemoinformatics | Drug Discovery Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning. August 13, 2020