Agentic AI for screening ligand-target binding affinity
- 2026
- ISMB 2026
Poster
Publications
11 results for Wendy Cornell
Embedding billion-scale molecule databases in generative model latent space enables efficient search for accessible surrogates
- Tim Rumbell
- Shruti Murarka
- et al.
- 2026
- ACS Spring 2026
PosterAI, Physics-Based Models, and the Complex and Complicated Nature of Drug Design
- 2025
- ACS Fall 2025
Invited talkSPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery
- Bc Kwon
- Simona Rabinovici-Cohen
- et al.
- 2024
- IJCAI 2024
Demo paperMolecular dynamics as a data source: scaling simulation for building AI models
- Joseph Morrone
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
TalkGraph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding Compatibility
- Seung Gu Kang
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
TalkCharacterization of small molecule latent spaces derived from a variety of generative molecule creation approaches
- 2023
- ACS Fall 2023
TalkComparing active site sequence representations for kinase-ligand affinity prediction
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Fall 2022
Invited talkIn-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
- Seung Gu Kang
- Jeff Weber
- et al.
- 2022
- arXiv
PaperActive site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Spring 2022
Poster