Tool-Augmented AI for Drug Discovery: An Agentic Platform for Integrated Molecule Generation and Screening
- Leili Zhang
- Bc Kwon
- et al.
- 2026
- ACS Spring 2026
Talk
Publications
34 results for Leili Zhang
Designing Agentic AI Systems for Human-Guided Scientific Discovery in Computational Drug Discovery
- Bc Kwon
- Leili Zhang
- et al.
- 2026
- ACS Spring 2026
PosterEmbedding 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
PosterHydrophilic metformin and hydrophobic biguanides inhibit mitochondrial complex I by distinct mechanisms
- Zhaoxiang He
- Fei Teng
- et al.
- 2025
- Nature Structural and Molecular Biology
PaperIntegrating Physics-Based Simulations with Data-Driven Deep Learning Represents a Robust Strategy for Developing Inhibitors Targeting the Main Protease
- Yanqing Yang
- Yangwei Jiang
- et al.
- 2025
- J. Chem. Inf. Model.
PaperPhysics-informed categorization of data modalities used in AI-assisted drug discovery
- 2025
- ACS Spring 2025
TalkLearning coarse-grained force fields for fibrogenesis modeling
- Ziji Zhang
- Georgios Kementzidis
- et al.
- 2024
- Computer Physics Communications
PaperUnsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- 2024
- Briefings in Bioinformatics
Paperr-BRICS – A Revised BRICS Module That Breaks Ring Structures and Carbon Chains
- Leili Zhang
- Vasumitra Rao
- et al.
- 2023
- ChemMedChem
PaperMolecular dynamics as a data source: scaling simulation for building AI models
- Joseph Morrone
- Jeff Weber
- et al.
- 2023
- ACS Fall 2023
Talk