Equivariant 3D-conditional diffusion model for molecular linker design
Fragment-based drug discovery has been an effective paradigm in early-stage drug
development. An open challenge in this area is designing linkers between disconnected …
development. An open challenge in this area is designing linkers between disconnected …
Protein–protein interfaces in molecular glue-induced ternary complexes: classification, characterization, and prediction
H Rui, KS Ashton, J Min, C Wang, PR Potts - RSC Chemical Biology, 2023 - pubs.rsc.org
Molecular glues are a class of small molecules that stabilize the interactions between
proteins. Naturally occurring molecular glues are present in many areas of biology where …
proteins. Naturally occurring molecular glues are present in many areas of biology where …
De novo design of anti-COVID drugs using machine learning-based equivariant diffusion model targeting the spike protein
V Niranjan, A Uttarkar, A Ramakrishnan… - Current Issues in …, 2023 - mdpi.com
The drug discovery and research for an anti-COVID-19 drug has been ongoing despite
repurposed drugs in the market. Over time, these drugs were discontinued due to side …
repurposed drugs in the market. Over time, these drugs were discontinued due to side …
PocketAnchor: Learning structure-based pocket representations for protein-ligand interaction prediction
Protein-ligand interactions are essential for cellular activities and drug discovery processes.
Appropriately and effectively representing protein features is of vital importance for …
Appropriately and effectively representing protein features is of vital importance for …