7 citations · 12 across the 5 of their papers we have counts for
4 papers · 1 filter
A decoupled alignment kernel for peptide membrane permeability predictions
Ali Amirahmadi, Gökçe Geylan, Leonardo De Maria +3
Cyclic peptides are promising modalities for targeting intracellular sites; however, cell-membrane permeability remains a key bottleneck, exacerbated by limited public data and the…
FlexiFlow: decomposable flow matching for generation of flexible molecular ensemble
Riccardo Tedoldi, Ola Engkvist, Patrick Bryant +3
Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo desig…
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
FLOWR: Flow Matching for Structure-Aware De Novo, Interaction- and Fragment-Based Ligand Generation
Julian Cremer, Ross Irwin, Alessandro Tibo +3
We introduce FLOWR, a novel structure-based framework for the generation and optimization of three-dimensional ligands. FLOWR integrates continuous and categorical flow matching wi…