3 papers
cs.LG2026
Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design
Shriram Chennakesavalu, Kirill Shmilovich, Hayley Weir +5
Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However,…
q-bio.BM2023
Accurate and Efficient Structural Ensemble Generation of Macrocyclic Peptides using Internal Coordinate Diffusion
Colin A. Grambow, Hayley Weir, Nathaniel L. Diamant +3
Macrocyclic peptides are an emerging therapeutic modality, yet computational approaches for accurately sampling their diverse 3D ensembles remain challenging due to their conformat…
q-bio.BM2023
CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning
Colin A. Grambow, Hayley Weir, Christian N. Cunningham +2
Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and optimization. However,…