Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity
- 2024
- Briefings in Bioinformatics
Publications
11 results for Wendy D. Cornell
r-BRICS – A Revised BRICS Module That Breaks Ring Structures and Carbon Chains
- Leili Zhang
- Vasumitra Rao
- et al.
- 2023
- ChemMedChem
Deep generative molecular design reshapes drug discovery
- Xiangxiang Zeng
- Fei Wang
- et al.
- 2022
- Cell Reports Medicine
On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction
- Jannis Born
- Yoel Shoshan
- et al.
- 2022
- J. Chem. Inf. Model.
CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding
- Suzanne Ackloo
- Rima Al-awar
- et al.
- 2022
- Nature Reviews Chemistry
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation
- Seung-Gu Kang
- Joseph A. Morrone
- et al.
- 2022
- J. Chem. Inf. Model.
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model
- Jannis Born
- Tien Huynh
- et al.
- 2021
- J. Chem. Inf. Model.
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
In silico Exploration of Inhibitors for SARS-CoV-2's Papain-Like Protease
- Tien Huynh
- Wendy D. Cornell
- et al.
- 2021
- Frontiers in Chemistry
Combining docking pose rank and structure with deep learning improves protein−ligand binding mode prediction over a baseline docking approach
- 2020
- J. Chem. Inf. Model.