7 citations · 12 across the 5 of their papers we have counts for
5 papers · 1 filter
Ensemble-Conditioned Molecular Design
Ross Irwin, Alessandro Tibo, Jon Paul Janet +1
Molecular design is typically approached as a problem of finding molecules which can adopt a single bioactive conformation. In reality, molecules occupy a distribution over conform…
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…
SemlaFlow -- Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching
Ross Irwin, Alessandro Tibo, Jon Paul Janet +1
Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Curr…