Comparing active site sequence representations for kinase-ligand affinity prediction
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Fall 2022
Publications
Date
Featured collections
Popular topics
9 results for Wendy Cornell
Molecular dynamics as a data source: scaling simulation for building AI models
- Joseph Morrone
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
Characterization of small molecule latent spaces derived from a variety of generative molecule creation approaches
- 2023
- ACS Fall 2023
Graph-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
Active 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
Active site sequence representation of human kinases outperforms full sequence for affinity prediction
- Jannis Born
- Tien Huynh
- et al.
- 2021
- NeurIPS 2021
SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery
- Bc Kwon
- Simona Rabinovici-Cohen
- et al.
- 2024
- IJCAI 2024
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- Jeff Weber
- Joseph Morrone
- et al.
- 2024
- Briefings in Bioinformatics
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
- Seung Gu Kang
- Jeff Weber
- et al.
- 2022
- arXiv